LMucko/crystallography-open-database huggingface dataset:
Evidence of cationic mixing and ordering in the honeycomb layer of Li4MSbO6 (M(iii) = Cr, Mn, Al, Ga) (S.G. C2/c) oxides.
Bhardwaj, Neha; Gupta, Akanksha; Uma, S.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12050–12057; doi:10.1039/c4dt00887a

data_7030802
_publ_section_title
;
 Evidence of cationic mixing and ordering in the honeycomb layer of
 Li4MSbO6 (M(iii) = Cr, Mn, Al, Ga) (S.G. C2/c) oxides.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12050
_journal_page_last               12057
_journal_paper_doi               10.1039/c4dt00887a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'Cr0.5 Li2 O3 Sb0.5'
_chemical_formula_weight         147.6
_chemical_name_systematic        ' ?'
_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'
_audit_creation_date             2013-09-25T12:58
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-09-25T12:58  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.0080(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   5.12864(8)
_cell_length_b                   8.88640(19)
_cell_length_c                   9.83017(21)
_cell_volume                     441.194(15)
_computing_structure_refinement  GSAS
_pd_block_id                     2013-09-25T12:58|NB508CR850_phase1|y||
_pd_phase_name                   Monoclinic
_refine_ls_goodness_of_fit_all   2.84
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.02
_cod_data_source_file            c4dt00887a1.cif
_cod_data_source_block           NB508CR850_phase_1
_cod_depositor_comments
'Adding full bibliography for 7030801--7030804.cif.'
_cod_original_cell_volume        441.195(15)
_cod_database_code               7030802
Evidence of cationic mixing and ordering in the honeycomb layer of Li4MSbO6 (M(iii) = Cr, Mn, Al, Ga) (S.G. C2/c) oxides.
Bhardwaj, Neha; Gupta, Akanksha; Uma, S.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12050–12057; doi:10.1039/c4dt00887a

data_7030803
_publ_section_title
;
 Evidence of cationic mixing and ordering in the honeycomb layer of
 Li4MSbO6 (M(iii) = Cr, Mn, Al, Ga) (S.G. C2/c) oxides.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12050
_journal_page_last               12057
_journal_paper_doi               10.1039/c4dt00887a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'Li1.995 Mn0.54 O3 Sb0.465'
_chemical_formula_weight         147.315
_chemical_name_systematic        ' ?'
_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'
_audit_creation_date             2013-09-25T14:36
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-09-25T14:36  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.9119(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   5.09652(6)
_cell_length_b                   8.82700(20)
_cell_length_c                   9.85425(17)
_cell_volume                     436.696(13)
_computing_structure_refinement  GSAS
_pd_block_id                     2013-09-25T14:36|AKG325_phase1|y||
_pd_phase_name                   monoclinic
_refine_ls_goodness_of_fit_all   4.22
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            c4dt00887a3.cif
_cod_data_source_block           AKG325_phase_1
_cod_depositor_comments
'Adding full bibliography for 7030801--7030804.cif.'
_cod_original_cell_volume        436.695(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7030803
Evidence of cationic mixing and ordering in the honeycomb layer of Li4MSbO6 (M(iii) = Cr, Mn, Al, Ga) (S.G. C2/c) oxides.
Bhardwaj, Neha; Gupta, Akanksha; Uma, S.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12050–12057; doi:10.1039/c4dt00887a

data_7030804
_publ_section_title
;
 Evidence of cationic mixing and ordering in the honeycomb layer of
 Li4MSbO6 (M(iii) = Cr, Mn, Al, Ga) (S.G. C2/c) oxides.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12050
_journal_page_last               12057
_journal_paper_doi               10.1039/c4dt00887a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'Ga0.495 Li2.01 O3 Sb0.495'
_chemical_formula_weight         157.185
_chemical_name_systematic        ' ?'
_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'
_audit_creation_date             2013-09-25T14:00
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-09-25T14:00  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.0230(18)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   5.13076(7)
_cell_length_b                   8.87948(11)
_cell_length_c                   9.86075(13)
_cell_volume                     442.384(10)
_computing_structure_refinement  GSAS
_pd_block_id                     2013-09-25T14:00|NB506ADS_phase1|Y||
_pd_phase_name
'from D:/final gsas/model 1/Ga/using Li3Ni2RuO6 for Ga/lebail Ga/NB'
_refine_ls_goodness_of_fit_all   2.92
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          1.64
_refine_ls_shift/su_mean         0.36
_cod_data_source_file            c4dt00887a2.cif
_cod_data_source_block           NB506ADS_phase_1
_cod_depositor_comments
'Adding full bibliography for 7030801--7030804.cif.'
_cod_original_cell_volume        442.385(6)
_cod_database_code               7030804
Magnetism and lattice dynamics of FeNCN compared to FeO
Herlitschke, M.; Tchougréeff, A. L.; Soudackov, A. V.; Klobes, B.; Stork, L.; Dronskowski, R.; Hermann, R. P.; New J. Chem. 38 (2014) 4670–; doi:10.1039/C4NJ00097H

data_7054164
_publ_section_title
;
 Magnetism and lattice dynamics of FeNCN compared to FeO
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              4670
_journal_paper_doi               10.1039/C4NJ00097H
_journal_volume                  38
_journal_year                    2014
_chemical_formula_structural     'Fe (N C N)'
_chemical_formula_sum            'C Fe N2'
_chemical_name_structure_type    FeNCN
_chemical_name_systematic        'Iron(II) cyanamide'
_space_group_IT_number           194
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_date             2009-08-01
_audit_update_record             2011-02-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   3.2689(2)
_cell_length_b                   3.2689(2)
_cell_length_c                   9.4008(12)
_cell_measurement_temperature    293.
_cell_volume                     86.996(13)
_exptl_crystal_density_diffrn    3.66
_refine_ls_R_factor_all          0.0545
_cod_data_source_file            c4nj00097h1.cif
_cod_data_source_block           419223-ICSD
_cod_depositor_comments          'Adding full bibliography for 7054164.cif.'
_cod_original_cell_volume        86.99
_cod_original_formula_sum        'C1 Fe1 N2'
_cod_database_code               7054164
Solid-State Properties and Dehydration Behavior of the Active Pharmaceutical Ingredient Potassium Guaiacol-4-sulfonate
Mahé, Nathalie; Nicolaï, Béatrice; Barrio, Maria; Perrin, Marc-Antoine; Do, Bernard; Tamarit, Josep-Lluis; Céolin, René; Rietveld, Ivo B.; Crystal Growth & Design 13 (2013) 3028–; doi:10.1021/cg400427v

data_4510718
_publ_section_title
;
 Solid-State Properties and Dehydration Behavior of the Active
 Pharmaceutical Ingredient Potassium Guaiacol-4-sulfonate
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3028
_journal_paper_doi               10.1021/cg400427v
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C7 H7 K O5 S'
_chemical_formula_weight         242.3
_chemical_name_common            'potassium guaiacolsulfonate'
_chemical_name_systematic
;
 potassium 4-hydroxy-3-methoxybenzenesulfonate
;
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 96.8851(61)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8885(23)
_cell_length_b                   6.40793(84)
_cell_length_c                   16.5076(19)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.47
_cell_measurement_theta_min      8.01
_cell_volume                     1983.6(4)
_computing_cell_refinement       DASH
_computing_molecular_graphics    mercury
_computing_structure_refinement  TOPAS
_computing_structure_solution    DASH
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 68.47
_diffrn_measurement_device_type  'INEL CPS120'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54175
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_refine_ls_goodness_of_fit_ref   1.776
_refine_ls_number_parameters     176
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.01303
_refine_ls_R_factor_gt           0.05654
_refine_ls_wR_factor_gt          0.10104
_refine_ls_wR_factor_ref         0.02313
_cod_data_source_file            cg400427v_si_002.cif
_cod_data_source_block           SGKanhydrous
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1983.61(42)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4510718
Electron Properties of Carbamazepine Drug in Form III
El Hassan, Nouha; Ikni, Aziza; Gillet, Jean-Michel; Spasojevic-de Biré, Anne; Ghermani, Nour Eddine; Crystal Growth & Design 13 (2013) 2887–; doi:10.1021/cg4002994

data_4510731
_publ_section_title
;
 Electron Properties of Carbamazepine Drug in Form III
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2887
_journal_paper_doi               10.1021/cg4002994
_journal_volume                  13
_journal_year                    2013
_chemical_absolute_configuration -
_chemical_formula_moiety         'C15 H12 O1 N2'
_chemical_formula_sum            'C15 H12 N2 O'
_chemical_formula_weight         236.257
_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
_audit_creation_method           MoPro
_cell_angle_alpha                90.0
_cell_angle_beta                 92.9
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.487
_cell_length_b                   11.041
_cell_length_c                   13.775
_cell_volume                     1137.238
_computing_structure_refinement  'MoPro (Jelsch et al., 2005)'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           X
_diffrn_radiation_wavelength     0.711000025
_diffrn_reflns_av_sigmaI/netI    0.04807
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         48.59
_diffrn_reflns_theta_min         3.17
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     0
_refine_ls_number_reflns         10530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_gt           0.0000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_gt          0.0000
_reflns_number_gt                10530
_reflns_number_total             10530
_reflns_threshold_expression     >0.0s/(I)
_cod_data_source_file            cg4002994_si_001.cif
_cod_data_source_block           I
_cod_original_cell_volume        1137.197
_cod_original_sg_symbol_Hall     'P ?'
_cod_original_formula_sum        'C15 H12 O1 N2'
_cod_database_code               4510731
Electron Properties of Carbamazepine Drug in Form III
El Hassan, Nouha; Ikni, Aziza; Gillet, Jean-Michel; Spasojevic-de Biré, Anne; Ghermani, Nour Eddine; Crystal Growth & Design 13 (2013) 2887–; doi:10.1021/cg4002994

data_4510733
_publ_section_title
;
 Electron Properties of Carbamazepine Drug in Form III
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2887
_journal_paper_doi               10.1021/cg4002994
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C15 H12 O1 N2'
_chemical_formula_sum            'C15 H12 N2 O'
_chemical_formula_weight         236.257
_space_group_IT_number           14
_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
_audit_creation_method           MoPro
_cell_angle_alpha                90
_cell_angle_beta                 92.9390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4874(2)
_cell_length_b                   11.0406(3)
_cell_length_c                   13.7754(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1137.25(5)
_computing_structure_refinement  'MoPro (Jelsch et al., 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.04807
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         48.59
_diffrn_reflns_theta_min         3.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.589
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     0
_refine_ls_number_reflns         10913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0114
_refine_ls_R_factor_gt           0.0114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_gt          0.0108
_refine_ls_wR_factor_ref         0.0108
_reflns_number_gt                10530
_reflns_number_total             10530
_reflns_threshold_expression     >0.0s/(I)
_cod_data_source_file            cg4002994_si_003.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C15 H12 O1 N2'
_cod_database_code               4510733
Highly Crystalline Forms of Valsartan with Superior Physicochemical Stability
Wang, Jian-Rong; Wang, Xiaojuan; Lu, Liye; Mei, Xuefeng; Crystal Growth & Design 13 (2013) 3261–; doi:10.1021/cg400762w

data_4510740
_publ_section_title
;
 Highly Crystalline Forms of Valsartan with Superior Physicochemical
 Stability
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3261
_journal_paper_doi               10.1021/cg400762w
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C24 H29 N5 O3'
_chemical_formula_weight         435.520
_space_group_IT_number           19
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2012-08-23
_audit_creation_method           SHELXL-97
_audit_update_record             2012-08-23
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.3516(11)
_cell_length_b                   16.346(2)
_cell_length_c                   18.801(3)
_cell_volume                     2259.3(6)
_refine_ls_R_factor_all          0.058
_cod_data_source_file            cg400762w_si_001.cif
_cod_data_source_block           20120062_0m
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_database_code               4510740
The Devil is in the Detail: A Rare H-Bonding Motif in New Forms of Docetaxel
Vella-Zarb, Liana; Dinnebier, Robert E.; Baisch, Ulrich; Crystal Growth & Design 13 (2013) 4402–; doi:10.1021/cg400814a

data_4510774
_publ_section_title
;
 The Devil is in the Detail: A Rare H-Bonding Motif in New Forms of
 Docetaxel
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4402
_journal_paper_doi               10.1021/cg400814a
_journal_volume                  13
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C43 H53 N O14, 3(H2 O)'
_chemical_formula_sum            'C43 H59 N O17'
_chemical_formula_weight         861.91
_chemical_name_systematic        'Docetaxel trihydrate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6619(8)
_cell_length_b                   12.7429(9)
_cell_length_c                   39.838(4)
_cell_volume                     4397.2(7)
_diffrn_ambient_temperature      293.15
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             1758
_pd_proc_ls_background_function
;
Chebychev polynomial
;
_pd_proc_ls_profile_function
;
Calculated from fundamental parameters
;
_pd_proc_ls_prof_R_factor        2.497
_pd_proc_ls_prof_wR_factor       3.321
_refine_ls_goodness_of_fit_all   1.823
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            cg400814a_si_002.cif
_cod_data_source_block           Doce_new20
_cod_original_cell_volume        4397.4(5)
_cod_database_code               4510774
The Devil is in the Detail: A Rare H-Bonding Motif in New Forms of Docetaxel
Vella-Zarb, Liana; Dinnebier, Robert E.; Baisch, Ulrich; Crystal Growth & Design 13 (2013) 4402–; doi:10.1021/cg400814a

data_4510775
_publ_section_title
;
 The Devil is in the Detail: A Rare H-Bonding Motif in New Forms of
 Docetaxel
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4402
_journal_paper_doi               10.1021/cg400814a
_journal_volume                  13
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C43 H53 N O14, H2 O'
_chemical_formula_sum            'C43 H55 N O15'
_chemical_formula_weight         825.88
_chemical_name_systematic        'Docetaxel monohydrate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.625(2)
_cell_length_b                   12.910(2)
_cell_length_c                   39.764(11)
_cell_volume                     4427.7(17)
_diffrn_ambient_temperature      343.15
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1752
_pd_proc_ls_background_function
;
Chebychev polynomial
;
_pd_proc_ls_profile_function
;
Calculated from fundamental parameters
;
_pd_proc_ls_prof_R_factor        3.245
_pd_proc_ls_prof_wR_factor       4.131
_refine_ls_goodness_of_fit_all   1.166
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            cg400814a_si_002.cif
_cod_data_source_block           Doce_new70
_cod_original_cell_volume        4316.7(18)
_cod_database_code               4510775