1 | #=======================================================================
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2 | data_I
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3 | #=======================================================================
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4 |
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5 | # 5. CHEMICAL DATA
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6 |
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7 | _chemical_name_systematic
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8 | ; ?
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9 | ;
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10 | _chemical_name_common ?
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11 | _chemical_formula_moiety ?
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12 | _chemical_formula_structural ?
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13 | _chemical_formula_analytical ?
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14 | _chemical_formula_iupac ?
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15 | _chemical_formula_sum 'Ba6 Cl1 Co6 O16'
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16 | _chemical_formula_weight 1469.1
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17 | _chemical_melting_point ?
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18 | _chemical_compound_source ?
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19 | _chemical_absolute_configuration ?
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20 |
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21 | #=======================================================================
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22 |
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23 | # 6. CRYSTAL DATA
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24 |
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25 | _symmetry_cell_setting hexagonal
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26 | _symmetry_space_group_name_H-M 'P -6 m 2'
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27 | _symmetry_space_group_name_Hall 'P -6;2'
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28 | _symmetry_Int_Tables_number 187
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29 | loop_
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30 | _symmetry_equiv_pos_site_id
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31 | _symmetry_equiv_pos_as_xyz
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32 | 1 x,y,z
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33 | 2 -y,x-y,z
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34 | 3 -x+y,-x,z
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35 | 4 x,y,-z
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36 | 5 -y,x-y,-z
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37 | 6 -x+y,-x,-z
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38 | 7 -y,-x,z
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39 | 8 -x+y,y,z
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40 | 9 x,x-y,z
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41 | 10 -y,-x,-z
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42 | 11 -x+y,y,-z
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43 | 12 x,x-y,-z
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44 | 13 x,y,z
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45 | 14 -y,x-y,z
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46 | 15 -x+y,-x,z
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47 | 16 x,y,-z
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48 | 17 -y,x-y,-z
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49 | 18 -x+y,-x,-z
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50 | 19 -y,-x,z
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51 | 20 -x+y,y,z
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52 | 21 x,x-y,z
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53 | 22 -y,-x,-z
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54 | 23 -x+y,y,-z
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55 | 24 x,x-y,-z
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56 | _cell_length_a 5.6487
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57 | _cell_length_b 5.6487
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58 | _cell_length_c 14.4658(2)
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59 | _cell_angle_alpha 90
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60 | _cell_angle_beta 90
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61 | _cell_angle_gamma 120
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62 | _cell_volume 399.733(6)
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63 |
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64 | loop_
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65 | _jana_cell_twin_matrix_id
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66 | _jana_cell_twin_volume_fraction
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67 | _jana_cell_twin_matrix_1_1
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68 | _jana_cell_twin_matrix_1_2
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69 | _jana_cell_twin_matrix_1_3
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70 | _jana_cell_twin_matrix_2_1
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71 | _jana_cell_twin_matrix_2_2
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72 | _jana_cell_twin_matrix_2_3
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73 | _jana_cell_twin_matrix_3_1
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74 | _jana_cell_twin_matrix_3_2
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75 | _jana_cell_twin_matrix_3_3
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76 | ? ? ? ? ? ? ? ? ? ? ?
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77 | _cell_formula_units_Z 1
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78 |
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79 | _cell_measurement_reflns_used ?
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80 | _cell_measurement_theta_min ?
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81 | _cell_measurement_theta_max ?
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82 | _cell_measurement_temperature 0
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83 | _cell_special_details
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84 | ; ?
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85 | ;
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86 |
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87 | _exptl_crystal_density_diffrn 6.1007
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88 | _exptl_crystal_density_meas ?
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89 | _exptl_crystal_density_method ?
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90 | _exptl_crystal_F_000 ?
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91 |
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92 | _exptl_absorpt_coefficient_mu 20.803
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93 | _exptl_crystal_description ?
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94 | _exptl_crystal_size_max ?
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95 | _exptl_crystal_size_mid ?
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96 | _exptl_crystal_size_min ?
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97 | _exptl_crystal_size_rad ?
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98 | _exptl_crystal_colour ?
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99 | _exptl_absorpt_correction_type ?
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100 | _exptl_absorpt_process_details ?
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101 | _exptl_absorpt_correction_T_min ?
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102 | _exptl_absorpt_correction_T_max ?
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103 |
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104 | #=======================================================================
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105 |
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106 | # 7. EXPERIMENTAL DATA
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107 |
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108 | _exptl_special_details ?
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109 |
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110 | _diffrn_ambient_temperature 0
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111 | _diffrn_source ?
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112 | _diffrn_source_power ?
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113 | _diffrn_source_voltage ?
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114 | _diffrn_source_current ?
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115 | _diffrn_radiation_type 'Mo K\a'
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116 | _diffrn_radiation_source ?
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117 | _diffrn_radiation_wavelength 0.71069
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118 | _diffrn_radiation_monochromator ?
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119 | _diffrn_measurement_device ?
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120 | _diffrn_measurement_device_type ?
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121 | _diffrn_detector ?
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122 | _diffrn_detector_area_resol_mean ?
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123 | _diffrn_measurement_method ?
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124 | _diffrn_measurement_specimen_support ?
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125 |
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126 | _diffrn_reflns_number ?
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127 | _diffrn_reflns_theta_min ?
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128 | _diffrn_reflns_theta_max ?
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129 | _diffrn_reflns_theta_full ?
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130 | _diffrn_measured_fraction_theta_max ?
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131 | _diffrn_measured_fraction_theta_full ?
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132 | _diffrn_reflns_av_R_equivalents ?
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133 | _diffrn_reflns_av_sigmaI/netI ?
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134 | _diffrn_reflns_limit_h_min ?
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135 | _diffrn_reflns_limit_h_max ?
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136 | _diffrn_reflns_limit_k_min ?
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137 | _diffrn_reflns_limit_k_max ?
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138 | _diffrn_reflns_limit_l_min ?
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139 | _diffrn_reflns_limit_l_max ?
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140 | _diffrn_reflns_reduction_process ?
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141 |
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142 | _diffrn_standards_number ?
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143 | _diffrn_standards_interval_count ?
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144 | _diffrn_standards_interval_time ?
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145 | _diffrn_standards_decay_% ?
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146 | loop_
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147 | _diffrn_standard_refln_index_h
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148 | _diffrn_standard_refln_index_k
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149 | _diffrn_standard_refln_index_l
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150 | ? ? ?
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151 |
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152 | #=======================================================================
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153 |
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154 | # 8. REFINEMENT DATA
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155 |
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156 | _refine_special_details
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157 | ; ?
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158 | ;
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159 |
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160 | _reflns_number_total ?
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161 | _reflns_number_gt ?
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162 | _reflns_threshold_expression ?
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163 |
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164 | _refine_ls_structure_factor_coef ?
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165 | _refine_ls_R_factor_gt ?
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166 | _refine_ls_wR_factor_gt ?
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167 | _refine_ls_R_factor_all ?
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168 | _refine_ls_wR_factor_ref ?
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169 | _refine_ls_goodness_of_fit_ref ?
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170 | _refine_ls_goodness_of_fit_gt ?
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171 | _refine_ls_restrained_S_gt ?
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172 | _refine_ls_restrained_S_all ?
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173 | _refine_ls_number_reflns ?
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174 | _refine_ls_number_parameters ?
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175 | _refine_ls_number_restraints ?
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176 | _refine_ls_number_constraints ?
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177 | _refine_ls_weighting_scheme ?
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178 | _refine_ls_weighting_details ?
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179 | _refine_ls_hydrogen_treatment ?
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180 | _refine_ls_shift/su_max ?
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181 | _refine_ls_shift/su_mean ?
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182 | _refine_diff_density_max ?
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183 | _refine_diff_density_min ?
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184 | _refine_ls_extinction_method ?
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185 | _refine_ls_extinction_coef ?
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186 | _refine_ls_abs_structure_details ?
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187 | _refine_ls_abs_structure_Flack ?
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188 | _refine_ls_abs_structure_Rogers ?
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189 |
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190 | loop_
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191 | _atom_type_symbol
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192 | _atom_type_scat_dispersion_real
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193 | _atom_type_scat_dispersion_imag
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194 | _atom_type_scat_source
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195 | Ba -0.3244 2.2819
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196 | 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
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197 | Co 0.3494 0.9721
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198 | 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
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199 | Cl 0.1484 0.1585
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200 | 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
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201 | O 0.0106 0.0060
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202 | 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
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203 |
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204 | _computing_data_collection ?
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205 | _computing_cell_refinement ?
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206 | _computing_data_reduction ?
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207 | _computing_structure_solution ?
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208 | _computing_structure_refinement ?
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209 | _computing_molecular_graphics ?
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210 | _computing_publication_material ?
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211 |
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212 | #=======================================================================
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213 |
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214 | # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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215 |
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216 | loop_
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217 | _atom_site_label
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218 | _atom_site_type_symbol
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219 | _atom_site_fract_x
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220 | _atom_site_fract_y
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221 | _atom_site_fract_z
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222 | _atom_site_adp_type
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223 | _atom_site_U_iso_or_equiv
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224 | _atom_site_symmetry_multiplicity
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225 | _atom_site_occupancy
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226 | _atom_site_calc_flag
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227 | _atom_site_refinement_flags
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228 | _atom_site_disorder_assembly
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229 | _atom_site_disorder_group
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230 | Ba1 Ba 0 0 0.2048(5) Uiso 0.0287(7) 2 1 d . . .
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231 | Ba2 Ba 0.666667 0.333333 0.3573(6) Uiso 0.0287(7) 2 1 d . . .
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232 | Ba3 Ba 0.333333 0.666667 0 Uiso 0.0287(7) 1 1 d . . .
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233 | Ba4 Ba 0 0 0.5 Uiso 0.0287(7) 1 1 d . . .
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234 | Co1 Co 0.333333 0.666667 0.2398(12) Uiso 0.0287(7) 2 1 d . . .
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235 | Co2 Co 0.333333 0.666667 0.4162(12) Uiso 0.0287(7) 2 1 d . . .
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236 | Co3 Co 0.666667 0.333333 0.1214(11) Uiso 0.0287(7) 2 1 d . . .
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237 | Cl1 Cl 0 0 0 Uiso 0.0287(7) 1 1 d . . .
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238 | O1 O 0.1877(5) -0.1877(5) 0.3343(3) Uiso 0.0287(7) 6 1 d . . .
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239 | O2 O 0.4949(5) -0.4949(5) 0.1674(3) Uiso 0.0287(7) 6 1 d . . .
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240 | O3 O 0.4861(8) -0.4861(8) 0.5 Uiso 0.0287(7) 3 1 d . . .
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241 | O4 O 0.6994(18) -0.6994(18) 0 Uiso 0.0287(7) 3 0.25 d . . .
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242 |
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243 | loop_
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244 | _atom_site_aniso_label
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245 | _atom_site_aniso_type_symbol
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246 | _atom_site_aniso_U_11
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247 | _atom_site_aniso_U_22
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248 | _atom_site_aniso_U_33
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249 | _atom_site_aniso_U_12
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250 | _atom_site_aniso_U_13
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251 | _atom_site_aniso_U_23
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252 | ? ? ? ? ? ? ? ?
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253 |
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254 |
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255 | #=======================================================================
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256 |
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257 | # 10. MOLECULAR GEOMETRY
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258 |
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259 |
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260 | loop_
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261 | _geom_bond_atom_site_label_1
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262 | _geom_bond_atom_site_label_2
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263 | _geom_bond_site_symmetry_1
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264 | _geom_bond_site_symmetry_2
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265 | _geom_bond_distance
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266 | _geom_bond_publ_flag
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267 | ? ? ? ? ? ?
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268 |
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269 | loop_
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270 | _geom_angle_atom_site_label_1
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271 | _geom_angle_atom_site_label_2
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272 | _geom_angle_atom_site_label_3
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273 | _geom_angle_site_symmetry_1
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274 | _geom_angle_site_symmetry_2
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275 | _geom_angle_site_symmetry_3
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276 | _geom_angle
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277 | _geom_angle_publ_flag
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278 | ? ? ? ? ? ? ? ?
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279 |
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280 | loop_
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281 | _geom_torsion_atom_site_label_1
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282 | _geom_torsion_atom_site_label_2
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283 | _geom_torsion_atom_site_label_3
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284 | _geom_torsion_atom_site_label_4
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285 | _geom_torsion_site_symmetry_1
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286 | _geom_torsion_site_symmetry_2
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287 | _geom_torsion_site_symmetry_3
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288 | _geom_torsion_site_symmetry_4
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289 | _geom_torsion
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290 | _geom_torsion_publ_flag
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291 | ? ? ? ? ? ? ? ? ? ?
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292 |
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293 | loop_
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294 | _geom_hbond_atom_site_label_D
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295 | _geom_hbond_atom_site_label_H
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296 | _geom_hbond_atom_site_label_A
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297 | _geom_hbond_site_symmetry_D
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298 | _geom_hbond_site_symmetry_H
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299 | _geom_hbond_site_symmetry_A
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300 | _geom_hbond_distance_DH
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301 | _geom_hbond_distance_HA
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302 | _geom_hbond_distance_DA
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303 | _geom_hbond_angle_DHA
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304 | _geom_hbond_publ_flag
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305 | ? ? ? ? ? ? ? ? ? ? ?
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306 |
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307 |
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308 | #=======================================================================
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309 |
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310 | # 11. STRUCTURE-FACTOR LIST
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311 |
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312 | loop_
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313 | _refln_index_h
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314 | _refln_index_k
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315 | _refln_index_l
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316 | _refln_F_squared_calc
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317 | _refln_F_squared_meas
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318 | _refln_F_squared_sigma
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319 | _refln_observed_status
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320 | ? ? ? ? ? ? ?
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321 |
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322 |
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323 |
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