LMucko/crystallography-open-database huggingface dataset:
; Chemistry of Materials  (2002) –; doi:10.1021/cm010929y

data_4000134
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm010929y
_journal_year                    2002
_chemical_formula_moiety         'C24 H21 N O6 '
_chemical_formula_sum            'C24 H21 N O6'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.006(4)
_cell_angle_beta                 91.049(3)
_cell_angle_gamma                103.99(1)
_cell_length_a                   8.2076(8)
_cell_length_b                   8.8702(8)
_cell_length_c                   15.687(2)
_cell_measurement_reflns_used    1590
_cell_measurement_theta_max      19.980
_cell_measurement_theta_min      4.076
_cell_volume                     1081.1(2)
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_number            3267
_diffrn_reflns_theta_max         19.95
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.2296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                1371
_reflns_number_total             1974
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C24 H21 N O6 '
_cod_database_code               4000134
A Liquid MOCVD Precursor for Thin Films of CdO.
; Chemistry of Materials  (2002) –; doi:10.1021/cm0112946

data_4000142
_publ_section_title
;
 A Liquid MOCVD Precursor for Thin Films of CdO.
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0112946
_journal_year                    2002
_chemical_formula_sum            'C14 H12 Cd F12 O6'
_chemical_formula_weight         616.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.92(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.118(7)
_cell_length_b                   13.066(5)
_cell_length_c                   14.453(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2247.0(19)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2307
_diffrn_reflns_theta_max         20.68
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_type   'REFDELF (WALKER and STUART, 1983)'
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         2307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          7.052
_refine_ls_shift/su_mean         0.503
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1566P)^2^+0.1802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2310
_reflns_number_gt                1719
_reflns_number_total             2307
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4000142
; Chemistry of Materials  (2002) –; doi:10.1021/cm020066o

data_4000174
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020066o
_journal_year                    2002
_chemical_formula_sum            'Ga4.4 Ge0.6 Ni2 Y0.59'
_chemical_formula_weight         520.20
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.1344(11)
_cell_length_b                   4.1344(11)
_cell_length_c                   15.887(6)
_cell_measurement_temperature    293(2)
_cell_volume                     235.18(12)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1263
_diffrn_reflns_theta_max         23.14
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    43.409
_exptl_crystal_density_diffrn    7.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             469
_refine_ls_extinction_coef       0.092(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         89
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+6.8051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                89
_reflns_number_total             89
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P?
_cod_original_formula_sum        'Ga4.40 Ge0.60 Ni2 Y0.59'
_cod_database_code               4000174
; Chemistry of Materials  (2002) –; doi:10.1021/cm020066o

data_4000175
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020066o
_journal_year                    2002
_chemical_formula_sum            'Ga4.56 Ge0.44 Ni2 Sm0.53'
_chemical_formula_weight         546.97
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.1748(7)
_cell_length_b                   4.1748(7)
_cell_length_c                   16.007(4)
_cell_measurement_temperature    293(2)
_cell_volume                     241.61(8)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1379
_diffrn_reflns_theta_max         23.20
_diffrn_reflns_theta_min         5.09
_exptl_absorpt_coefficient_mu    41.484
_exptl_crystal_density_diffrn    7.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             489
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         91
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.493
_refine_ls_shift/su_mean         0.051
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+9.0977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                88
_reflns_number_total             91
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P?
_cod_database_code               4000175
; Chemistry of Materials  (2002) –; doi:10.1021/cm020066o

data_4000176
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020066o
_journal_year                    2002
_chemical_formula_sum            'Ga4.4 Ge0.6 Ho0.66 Ni2'
_chemical_formula_weight         577.42
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.1491(4)
_cell_length_b                   4.1491(4)
_cell_length_c                   15.877(2)
_cell_measurement_temperature    571(2)
_cell_volume                     236.71(5)
_diffrn_ambient_temperature      571(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            1641
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         6.87
_exptl_absorpt_coefficient_mu    46.957
_exptl_crystal_density_diffrn    8.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_refine_ls_extinction_coef       0.057(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.317
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         199
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.313
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+1.3371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                193
_reflns_number_total             199
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P?
_cod_original_formula_sum        'Ga4.40 Ge0.60 Ho0.66 Ni2'
_cod_database_code               4000176
; Chemistry of Materials  (2002) –; doi:10.1021/cm020066o

data_4000177
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020066o
_journal_year                    2002
_chemical_formula_sum            'Ga4.76 Ni2 Si0.24 Tb0.66'
_chemical_formula_weight         561.71
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.1415(11)
_cell_length_b                   4.1415(11)
_cell_length_c                   15.843(6)
_cell_measurement_temperature    293(2)
_cell_volume                     235.33(12)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1184
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    44.364
_exptl_crystal_density_diffrn    7.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_refine_ls_extinction_coef       0.0096(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         129
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.367
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+8.7026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                121
_reflns_number_total             129
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P?
_cod_database_code               4000177
; Chemistry of Materials  (2002) –; doi:10.1021/cm020066o

data_4000178
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020066o
_journal_year                    2002
_chemical_formula_sum            'Ga5.94 Ni2 Si0.06 Sm0.67'
_chemical_formula_weight         633.98
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.1976(8)
_cell_length_b                   4.1976(8)
_cell_length_c                   9.159(3)
_cell_measurement_temperature    571(2)
_cell_volume                     139.76(5)
_diffrn_ambient_temperature      571(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1618
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         4.45
_exptl_absorpt_coefficient_mu    41.508
_exptl_crystal_density_diffrn    7.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             283
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         204
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                200
_reflns_number_total             204
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P?
_cod_database_code               4000178
; Chemistry of Materials  (2002) –; doi:10.1021/cm020066o

data_4000180
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020066o
_journal_year                    2002
_chemical_formula_sum            'Dy0.62 Ga5.25 Ge Ni2'
_chemical_formula_weight         656.52
_space_group_IT_number           159
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   7.2536(8)
_cell_length_b                   7.2536(8)
_cell_length_c                   18.308(3)
_cell_measurement_temperature    571(2)
_cell_volume                     834.23(19)
_diffrn_ambient_temperature      571(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5914
_diffrn_reflns_theta_max         32.51
_diffrn_reflns_theta_min         6.45
_exptl_absorpt_coefficient_mu    44.986
_exptl_crystal_density_diffrn    7.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1749
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_coef       0.00040(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1530
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          nan
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                785
_reflns_number_total             1530
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 63 ?'
_cod_database_code               4000180
Synthesis of Rare Earth Polyborates Using Molten Boric Acid as a Flux
Li, Linyan; Lu, Peichao; Wang, Yaoyang; Jin, Xianglin; Li, Guobao; Wang, Yingxia; You, Liping; Lin, Jianhua; Chemistry of Materials 14 (2002) 4963–4968; doi:10.1021/cm0203870

data_4000211
_publ_section_title
;
 Synthesis of Rare Earth Polyborates Using Molten Boric Acid as a Flux
;
_journal_coden_ASTM              CMATEX
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4963
_journal_page_last               4968
_journal_paper_doi               10.1021/cm0203870
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'B5 Gd O9'
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   8.23813(6)
_cell_length_b                   8.23813
_cell_length_c                   33.6377(4)
_pd_phase_name                   GdB5O9
_refine_ls_goodness_of_fit_all   1.94
_refine_ls_number_parameters     26
_refine_ls_shift/esd_max         5.68
_refine_ls_shift/esd_mean        0.33
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Gd B5 O9'
_cod_database_code               4000211