LMucko/crystallography-open-database huggingface dataset:
; Chemistry of Materials  (2004) –; doi:

data_4000352
_journal_name_full               'Chemistry of Materials'
_journal_year                    2004
_chemical_formula_moiety         'C32 H22 S2 '
_chemical_formula_sum            'C32 H22 S2'
_chemical_formula_weight         470.65
_chemical_melting_point          358
_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
_cell_angle_beta                 97.147(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7081(7)
_cell_length_b                   7.6036(3)
_cell_length_c                   52.869(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      14.1
_cell_volume                     2276.8(4)
_diffrn_measured_fraction_theta_full 1.8584
_diffrn_measured_fraction_theta_max 1.8584
_diffrn_measurement_device_type  'Enraf-Nonius Cad4'
_diffrn_measurement_method       'omega- scan'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            7853
_diffrn_reflns_theta_full        70.19
_diffrn_reflns_theta_max         70.19
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.030
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.35
_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   1.408
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3577
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.0045
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                3577
_reflns_number_total             4322
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32 H22 S2 '
_cod_database_code               4000352
; Chemistry of Materials  (2004) –; doi:10.1021/cm034709r

data_4000358
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034709r
_journal_year                    2004
_chemical_formula_sum            'C27 H18 In N3 O3'
_chemical_formula_weight         547.26
_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                108.763(6)
_cell_angle_beta                 97.664(6)
_cell_angle_gamma                90.375(6)
_cell_formula_units_Z            2
_cell_length_a                   8.4815(6)
_cell_length_b                   10.3948(7)
_cell_length_c                   13.2348(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1093.43(13)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7871
_diffrn_reflns_theta_max         35.88
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.117
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_refine_ls_extinction_coef       0.223(7)
_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   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         7871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0902P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                6611
_reflns_number_total             7871
_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_database_code               4000358
_cod_struct_determination_method 'single crystal'
; Chemistry of Materials  (2004) –; doi:10.1021/cm034709r

data_4000359
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034709r
_journal_year                    2004
_chemical_formula_sum            'C27 H18 In N3 O3'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                108.4642
_cell_angle_beta                 96.8999
_cell_angle_gamma                91.4416
_cell_formula_units_Z            2
_cell_length_a                   8.3586
_cell_length_b                   10.3240
_cell_length_c                   13.1758
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               4000359
; Chemistry of Materials  (2004) –; doi:10.1021/cm034709r

data_4000360
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034709r
_journal_year                    2004
_chemical_formula_sum            'C27 H18 Al N3 O3'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.2341
_cell_angle_beta                 96.5297
_cell_angle_gamma                91.6791
_cell_formula_units_Z            2
_cell_length_a                   8.3281
_cell_length_b                   10.1862
_cell_length_c                   13.0623
_cod_original_sg_symbol_H-M      P-1
_cod_struct_determination_method theoretical
_cod_database_code               4000360
; Chemistry of Materials  (2004) –; doi:10.1021/cm034802f

data_4000378
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034802f
_journal_year                    2004
_chemical_formula_sum            'Li2.5 O12 P3 V2'
_chemical_formula_weight         404.14
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.002(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.5539(4)
_cell_length_b                   8.6099(4)
_cell_length_c                   11.9825(5)
_cell_volume                     882.49457
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Li2.50 O12 P3 V2'
_cod_database_code               4000378
; Chemistry of Materials  (2004) –; doi:10.1021/cm034802f

data_4000379
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034802f
_journal_year                    2004
_chemical_formula_sum            'Li2 O12 P3 V2'
_chemical_formula_weight         400.67
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.2366
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.45678
_cell_length_b                   8.62076
_cell_length_c                   11.89577
_cell_volume                     867.24036
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4000379
Li2Be2F7NH4 RT Polaris Neutron Data
Gerrard; Lee A.; Weller; Mark T.; Chemistry of Materials  (2004) –; doi:

data_4000386
_publ_section_title              'Li2Be2F7NH4 RT Polaris Neutron Data'
_journal_name_full               'Chemistry of Materials'
_journal_year                    2004
_chemical_formula_sum            'Be2 F7 H4 Li2 N'
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   10.0450(4)
_cell_length_b                   12.3370(5)
_cell_length_c                   4.93214(20)
_cod_original_formula_sum        'Li2 Be2 F7 N H4'
_cod_database_code               4000386
; Chemistry of Materials  (2004) –; doi:10.1021/cm049831k

data_4000398
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049831k
_journal_year                    2004
_chemical_formula_sum            'Ba3 Mg Nb2 O9'
_chemical_formula_weight         766.13
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   5.77544(5)
_cell_length_b                   5.77544
_cell_length_c                   7.08762(10)
_cell_volume                     204.7393
_cod_database_code               4000398
; Chemistry of Materials  (2004) –; doi:10.1021/cm049831k

data_4000399
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049831k
_journal_year                    2004
_chemical_formula_sum            'Ba Mg0.33 Nb0.67 O3'
_chemical_formula_weight         255.38
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   4.08704
_cell_length_b                   4.08704
_cell_length_c                   4.08704
_cell_volume                     68.26958
_cod_database_code               4000399
; Chemistry of Materials  (2004) –; doi:10.1021/cm049831k

data_4000400
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049831k
_journal_year                    2004
_chemical_formula_sum            'Ba3 Mg O9 Ta2'
_chemical_formula_weight         942.22
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   5.77385(5)
_cell_length_b                   5.77385
_cell_length_c                   7.09376(8)
_cell_volume                     204.80341
_cod_database_code               4000400
; Chemistry of Materials  (2004) –; doi:10.1021/cm049831k

data_4000401
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049831k
_journal_year                    2004
_chemical_formula_sum            'Ba Nb0.67 Ni0.33 O3'
_chemical_formula_weight         266.84
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.75496(6)
_cell_length_b                   5.75496
_cell_length_c                   7.06695(9)
_cell_volume                     202.69705
_cod_database_code               4000401
; Chemistry of Materials  (2004) –; doi:10.1021/cm049831k

data_4000402
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049831k
_journal_year                    2004
_chemical_formula_sum            'Ba3 Ni O9 Ta2'
_chemical_formula_weight         976.62
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   5.75513(8)
_cell_length_b                   5.75513
_cell_length_c                   7.07480(12)
_cell_volume                     202.93417
_cod_database_code               4000402
; Chemistry of Materials  (2004) –; doi:10.1021/cm049831k

data_4000403
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049831k
_journal_year                    2004
_chemical_formula_sum            'Ba Nb0.67 O3 Zn0.33'
_chemical_formula_weight         269.06
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.78207(6)
_cell_length_b                   5.78207
_cell_length_c                   7.09731(11)
_cell_volume                     205.4902
_cod_database_code               4000403
; Chemistry of Materials  (2004) –; doi:10.1021/cm0491072

data_4000446
_publ_section_comment
;
studied temperature 3.5K
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0491072
_journal_year                    2004
_chemical_formula_structural     Sr4Rh3O10
_chemical_formula_sum            'O10 Rh3 Sr4'
_chemical_formula_weight         819.191
_chemical_name_common
;
strontium rhodium oxide
;
_chemical_name_structure_type
;
the Ruddlesden-Popper type
;
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   5.4747(2)
_cell_length_b                   5.4747(2)
_cell_length_c                   28.8137(12)
_cell_volume                     863.61(6)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_theta_full        80
_cod_original_sg_symbol_Hall     -P_2_2ab
_cod_database_code               4000446
; Chemistry of Materials  (2004) –; doi:10.1021/cm0491072

data_4000447
_publ_section_comment
;
studied at room temperature
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0491072
_journal_year                    2004
_chemical_formula_structural     Sr4Rh3O10
_chemical_formula_sum            'O10 Rh3 Sr4'
_chemical_formula_weight         819.191
_chemical_name_common
;
strontium rhodium oxide
;
_chemical_name_structure_type
;
the Ruddlesden-Popper type
;
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   5.4935(5)
_cell_length_b                   5.4935(5)
_cell_length_c                   28.8004(26)
_cell_volume                     869.15(14)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_theta_full        80
_cod_original_sg_symbol_Hall     -P_2_2ab
_cod_database_code               4000447
; Chemistry of Materials  (2004) –; doi:10.1021/cm0492989

data_4000451
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0492989
_journal_year                    2004
_chemical_formula_sum            'C14 H17 F6 N4 P'
_chemical_formula_weight         386.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.012(8)
_cell_angle_beta                 97.886(8)
_cell_angle_gamma                89.994(9)
_cell_formula_units_Z            4
_cell_length_a                   11.4181(13)
_cell_length_b                   7.5574(8)
_cell_length_c                   19.0355(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1627.1(3)
_diffrn_ambient_temperature      239(2)
_diffrn_measurement_device       'XCALIBUR KAPPA CCD'
_diffrn_measurement_method       omega
_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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15571
_diffrn_reflns_theta_max         32.19
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5368
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      2.254
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0811P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                2788
_reflns_number_total             5368
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4000451
; Chemistry of Materials  (2004) –; doi:10.1021/cm049607v

data_4000453
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049607v
_journal_year                    2004
_chemical_formula_sum            'C4 F Ga O4 P'
_chemical_formula_weight         231.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.6981(21)
_cell_angle_beta                 93.1525(18)
_cell_angle_gamma                109.1220(15)
_cell_formula_units_Z            2
_cell_length_a                   4.96726(10)
_cell_length_b                   7.08981(15)
_cell_length_c                   10.12196(28)
_cell_volume                     335.48477
_pd_char_colour                  White
_pd_prep_pressure                'Atmospheric pressure'
_pd_prep_temperature             '298 K'
_refine_ls_goodness_of_fit_all   3.36
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_restraints     23
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_cod_database_code               4000453