LMucko/crystallography-open-database huggingface dataset:
; Chemistry of Materials  (2004) –; doi:10.1021/cm048640e

data_4000459
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm048640e
_journal_year                    2004
_chemical_formula_moiety         'C10 H8 N2 S'
_chemical_formula_sum            'C10 H8 N2 S'
_chemical_formula_weight         188.24
_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                104.65(3)
_cell_angle_beta                 105.30(3)
_cell_angle_gamma                98.33(3)
_cell_formula_units_Z            2
_cell_length_a                   5.6280(11)
_cell_length_b                   8.3590(17)
_cell_length_c                   10.300(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.78
_cell_volume                     440.39(15)
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device_type  KappaCCD
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2091
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.2734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                1912
_reflns_number_total             2091
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000459
; Chemistry of Materials  (2004) –; doi:10.1021/cm048640e

data_4000460
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm048640e
_journal_year                    2004
_chemical_formula_sum            S8
_chemical_formula_weight         256.48
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 113.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1310(16)
_cell_length_b                   13.046(3)
_cell_length_c                   8.3490(17)
_cell_measurement_temperature    120(2)
_cell_volume                     815.2(3)
_diffrn_ambient_temperature      120(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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1306
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    2.088
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.2102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                1054
_reflns_number_total             1306
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P ?'
_cod_database_code               4000460
; Chemistry of Materials  (2004) –; doi:10.1021/cm048640e

data_4000461
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm048640e
_journal_year                    2004
_chemical_formula_sum            'C5 H4 N S'
_chemical_formula_weight         110.15
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.5200(13)
_cell_length_b                   8.6630(17)
_cell_length_c                   17.359(4)
_cell_measurement_temperature    120(2)
_cell_volume                     980.5(3)
_diffrn_ambient_temperature      120(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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            690
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    0.499
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.10(14)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.6745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                633
_reflns_number_total             690
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P ?'
_cod_database_code               4000461
; Chemistry of Materials  (2004) –; doi:10.1021/cm0487472

data_4000477
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0487472
_journal_year                    2004
_chemical_formula_sum            'Ga2 La4 O9'
_chemical_formula_weight         839.07
_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                 109.4676(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.97914(12)
_cell_length_b                   11.20536(18)
_cell_length_c                   11.62764(17)
_cell_volume                     980.18201
_cod_database_code               4000477
; Chemistry of Materials  (2004) –; doi:10.1021/cm0487472

data_4000478
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0487472
_journal_year                    2004
_chemical_formula_sum            'Ga0.35 Ge0.15 La O2.32'
_chemical_formula_weight         211.32
_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                 110.106(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   8.00967(15)
_cell_length_b                   11.16007(23)
_cell_length_c                   11.6426(4)
_cell_volume                     977.28723
_cod_database_code               4000478
; Chemistry of Materials  (2004) –; doi:10.1021/cm0487472

data_4000479
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0487472
_journal_year                    2004
_chemical_formula_sum            'Ga0.35 Ge0.15 La O2.33'
_chemical_formula_weight         211.40
_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                 110.175(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   8.06422(17)
_cell_length_b                   11.15783(27)
_cell_length_c                   11.6910(5)
_cell_volume                     987.40308
_cod_database_code               4000479
; Chemistry of Materials  (2004) –; doi:10.1021/cm0487472

data_4000480
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0487472
_journal_year                    2004
_chemical_formula_sum            'Ga0.35 Ge0.15 La O2.33'
_chemical_formula_weight         211.40
_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                 110.261(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   8.10618(20)
_cell_length_b                   11.17474(33)
_cell_length_c                   11.7147(6)
_cell_volume                     995.50787
_cod_database_code               4000480
Li, J; Subramanianb, M A; Rosenfeldb, H D; Jones, C Y; Toby, B H; Sleight, A W; Chemistry of Materials  (2004) –; doi:10.1021/cm048345u

data_4000485
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm048345u
_journal_year                    2004
_chemical_formula_structural     'Sr Cu3 Ti4 O12'
_chemical_formula_sum            'Cu3 O12 Sr Ti4'
_chemical_formula_weight         661.778
_chemical_name_systematic        'Strontium copper titanium oxide'
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      204
_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                   7.42757(3)
_cell_length_b                   7.42757(3)
_cell_length_c                   7.42757(3)
_cell_volume                     409.769(4)
_pd_phase_name                   SrCu3Ti4O12
_cod_original_formula_sum        'Cu3 Sr Ti4 O12'
_cod_database_code               4000485
; Chemistry of Materials  (2004) –; doi:10.1021/cm040161s

data_4000487
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm040161s
_journal_year                    2004
_chemical_formula_sum            'As Fe O4'
_chemical_formula_weight         194.77
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2c 2'
_symmetry_space_group_name_H-M   'I m a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   13.468(2)
_cell_length_b                   6.5255(11)
_cell_length_c                   10.7678(18)
_cell_measurement_temperature    293(2)
_cell_volume                     946.3(3)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3756
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         4.74
_exptl_absorpt_coefficient_mu    15.014
_exptl_crystal_density_diffrn    4.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1092
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                432
_reflns_number_total             484
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000487
; Chemistry of Materials  (2004) –; doi:10.1021/cm048820o

data_4000491
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm048820o
_journal_year                    2004
_chemical_formula_sum            'C3.25 H2.75 F Ga2.5 N1.5 O11 P2'
_chemical_formula_weight         494.06
_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                111.9300(10)
_cell_angle_beta                 103.6550(10)
_cell_angle_gamma                101.9030(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1217(6)
_cell_length_b                   8.9601(6)
_cell_length_c                   10.4611(8)
_cell_measurement_temperature    293(2)
_cell_volume                     648.59(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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4604
_diffrn_reflns_theta_max         29.73
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    5.488
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             475
_refine_ls_extinction_coef       0.006(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   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1042P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                2470
_reflns_number_total             3247
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C3.25 H2.75 F Ga2.50 N1.50 O11 P2'
_cod_database_code               4000491
; Chemistry of Materials  (2005) –; doi:10.1021/cm047748r

data_4000496
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm047748r
_journal_year                    2005
_chemical_formula_moiety         'C21 H13 In N2 O7'
_chemical_formula_sum            'C21 H13 In N2 O7'
_chemical_formula_weight         520.15
_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                90.00
_cell_angle_beta                 96.545(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8171(7)
_cell_length_b                   13.4926(12)
_cell_length_c                   17.3708(16)
_cell_measurement_temperature    296(2)
_cell_volume                     1820.2(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.898
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4000496
; Chemistry of Materials  (2005) –; doi:10.1021/cm047790m

data_4000497
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm047790m
_journal_year                    2005
_chemical_formula_analytical     Co3O12H6S2
_chemical_formula_moiety         Co3(OH)2(SO4)2(H2O)2
_chemical_formula_structural     Co3(OH)2(SO4)2(H2O)2
_chemical_formula_sum            'Co3 H6 O12 S2'
_chemical_formula_weight         438.80
_chemical_melting_point          'water loss at 320\%C'
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1959(2)
_cell_length_b                   9.7542(3)
_cell_length_c                   12.8326(4)
_cell_measurement_temperature    293(2)
_cell_volume                     900.72(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.370
_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 
;
_cod_original_formula_sum        'Co3 O12 H6 S2'
_cod_database_code               4000497
; Chemistry of Materials  (2005) –; doi:10.1021/cm050526o

data_4000504
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050526o
_journal_year                    2005
_chemical_formula_sum            'C48 H48 N6 Nd3 O33'
_chemical_formula_weight         1669.65
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.865(7)
_cell_length_b                   26.865(7)
_cell_length_c                   26.865(7)
_cell_measurement_temperature    293(2)
_cell_volume                     19390(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4000504