LMucko/crystallography-open-database huggingface dataset:
; Chemistry of Materials  (2003) –; doi:

data_4000287
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_sum            'C7 H4 I1.27 S2 Se4'
_chemical_formula_weight         629.24
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.013(4)
_cell_length_b                   12.539(2)
_cell_length_c                   25.620(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      10.7
_cell_volume                     1289(1)
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1550
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        1.41
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.712
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            golden-olive
_exptl_crystal_density_diffrn    3.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_size_rad          ?
_refine_diff_density_max         1.44
_refine_diff_density_min         -1.18
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     75
_refine_ls_number_reflns         519
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.0217
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                508
_reflns_number_total             1550
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/n 21/m 21/a'
_cod_original_formula_sum        'C7 H4 I1.27 S2 Se4 '
_cod_database_code               4000287
; Chemistry of Materials  (2003) –; doi:10.1021/cm034222i

data_4000289
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034222i
_journal_year                    2003
_chemical_formula_sum            'C7 H4 Br0.52 I0.77 S2 Se4'
_chemical_formula_weight         607.34
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.026(8)
_cell_length_b                   12.515(2)
_cell_length_c                   25.315(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.2
_cell_volume                     1275(1)
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1529
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.81
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.294
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    3.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.58
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     75
_refine_ls_number_reflns         887
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          2.6439
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                887
_reflns_number_total             1529
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/n 21/m 21/a'
_cod_original_formula_sum        'C7 H4 Br0.52 I0.77 S2 Se4 '
_cod_database_code               4000289
; Chemistry of Materials  (2003) –; doi:10.1021/cm034222i

data_4000290
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034222i
_journal_year                    2003
_chemical_formula_sum            'C7 H4 I1.27 S2 Se4'
_chemical_formula_weight         629.24
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.012(6)
_cell_length_b                   12.546(3)
_cell_length_c                   25.635(5)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      10.0
_cell_volume                     1290(2)
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1551
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.64
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.699
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            golden-olive
_exptl_crystal_density_diffrn    3.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_size_rad          ?
_refine_diff_density_max         1.50
_refine_diff_density_min         -0.82
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     75
_refine_ls_number_reflns         695
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          2.0533
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                695
_reflns_number_total             1551
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/n 21/m 21/a'
_cod_original_formula_sum        'C7 H4 I1.27 S2 Se4 '
_cod_database_code               4000290
; Chemistry of Materials  (2003) –; doi:10.1021/cm034318c

data_4000298
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034318c
_journal_year                    2003
_chemical_formula_sum            'Ca Cu3 Ga2 Nb2 O12'
_chemical_formula_weight         747.94
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.47057(26)
_cell_length_b                   7.47057
_cell_length_c                   7.47057
_cell_volume                     416.92801
_pd_phase_name                   CaCu3Ga2Nb2O12
_cod_original_formula_sum        'Ca Cu3 Ga2.00 Nb2.00 O12'
_cod_database_code               4000298
; Chemistry of Materials  (2003) –; doi:

data_4000319
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_sum            'Co O3 Sr0.7 Y0.3'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            ?
_cell_length_a                   7.62389(1)
_cell_length_b                   7.62389
_cell_length_c                   15.32700(5)
_cell_volume                     890.862(4)
_pd_phase_name                   Sr0.7Y0.3CoO3
_cod_original_formula_sum        'Sr0.7 Y0.3 Co O3'
_cod_database_code               4000319
; Chemistry of Materials  (2003) –; doi:10.1021/cm034351z

data_4000332
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034351z
_journal_year                    2003
_chemical_formula_sum            'C8 H18 Cl Li O8'
_chemical_formula_weight         284.61
_chemical_melting_point          103
_chemical_name_common            02034aaa
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.140(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.319(3)
_cell_length_b                   6.1696(14)
_cell_length_c                   17.285(4)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1310.3(5)
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2308
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+3.3725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2130
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4000332
; Chemistry of Materials  (2003) –; doi:10.1021/cm034351z

data_4000333
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034351z
_journal_year                    2003
_chemical_formula_moiety         'C8 H18 As F6 Li O4'
_chemical_formula_sum            'C8 H18 As F6 Li O4'
_chemical_formula_weight         374.08
_chemical_melting_point          74
_chemical_name_common            02001
_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                 95.458(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.197(1)
_cell_length_b                   12.697(2)
_cell_length_c                   18.542(3)
_cell_measurement_reflns_used    2977
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.21
_cell_volume                     1452.3(4)
_exptl_absorpt_coefficient_mu    2.414
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0704
_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^)+(0.0899P)^2^+11.3048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.1955
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4000333
; Chemistry of Materials  (2003) –; doi:10.1021/cm034352r

data_4000335
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034352r
_journal_year                    2003
_chemical_formula_sum            'C20 H44 As2 F12 Li2 O10'
_chemical_formula_weight         836.27
_chemical_name_common            01364e
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier synthesis'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3788(18)
_cell_length_b                   22.512(3)
_cell_length_c                   12.3431(18)
_cell_measurement_temperature    173(2)
_cell_volume                     3439.6(9)
_exptl_absorpt_coefficient_mu    2.052
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multiscans
_exptl_absorpt_process_details   'SADABS sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8445
_refine_ls_number_restraints     442
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0400P)^2^+2.039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1145
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'placed geometrically' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4000335
; Chemistry of Materials  (2004) –; doi:10.1021/cm034745q

data_4000349
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034745q
_journal_year                    2004
_chemical_formula_sum            'C3.5 Ga N0.5 O7 P2'
_chemical_formula_weight         292.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.5374(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.08476(23)
_cell_length_b                   8.44413(18)
_cell_length_c                   9.44187(14)
_cell_volume                     855.47498
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C3.50 Ga N0.50 O7 P2'
_cod_database_code               4000349
; Chemistry of Materials  (2004) –; doi:10.1021/cm034745q

data_4000350
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034745q
_journal_year                    2004
_chemical_formula_sum            'C6 Ga2 N O14 P4'
_chemical_formula_weight         573.40
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.4863(30)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.1628(8)
_cell_length_b                   8.57244(18)
_cell_length_c                   9.44553(16)
_cell_volume                     1786.33215
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4000350