LMucko/crystallography-open-database huggingface dataset:
Polymorphism of 2-Adamantanone
Negrier, P.; Barrio, M.; Romanini, M.; Tamarit, J. Ll.; Mondieig, D.; Krivchikov, A. I.; Kepinski, L.; Jezowski, A.; Szewczyk, D.; Crystal Growth & Design 14 (2014) 2626–; doi:10.1021/cg500313m

data_4510489
_publ_section_title
;
 Polymorphism of 2-Adamantanone
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2626
_journal_paper_doi               10.1021/cg500313m
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C10 H14 O'
_chemical_formula_weight         150.21
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_date             2013-01-22
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.8884(18)
_cell_length_b                   10.830(3)
_cell_length_c                   10.658(3)
_cell_measurement_temperature    190
_cell_volume                     795.1(4)
_diffrn_ambient_temperature      190
_diffrn_measurement_device_type  'Inel CPS120'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540562
_exptl_crystal_density_diffrn    1.255
_cod_data_source_file            cg500313m_si_002.cif
_cod_data_source_block           OneOrtho190K
_cod_depositor_comments
'Adding full bibliography for 4510488--4510489.cif.'
_cod_original_sg_symbol_H-M      CMC21
_cod_database_code               4510489
Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).
Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier; Physical chemistry chemical physics : PCCP 16 (2014) 10875–10882; doi:10.1039/c4cp00736k

data_7215274
_publ_section_title
;
 Oxygen vacancy formation and the ion migration mechanism in layered
 perovskite (Sr,La)3Fe2O(7-\d).
;
_journal_issue                   22
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10875
_journal_page_last               10882
_journal_paper_doi               10.1039/c4cp00736k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'Fe2 La0.54 O6.64 Sr2.46'
_chemical_formula_weight         508.50
_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'
_audit_creation_date             2013-12-19
_audit_creation_method           'Converted from *.lst using lst2cif'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.93012(2)
_cell_length_b                   3.93012(2)
_cell_length_c                   20.4479(2)
_cell_measurement_temperature    1073
_cell_volume                     315.835(4)
_diffrn_ambient_temperature      1073
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.347
_pd_proc_ls_pref_orient_corr
;
;
_pd_proc_ls_prof_R_factor        0.026
_pd_proc_ls_prof_wR_expected     0.030
_pd_proc_ls_prof_wR_factor       0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.13
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    3
_refine_ls_number_parameters     80
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c4cp00736k5.cif
_cod_data_source_block           RIETAN_phase1
_cod_depositor_comments
'Adding full bibliography for 7215274--7215280.cif.'
_cod_database_code               7215274
Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).
Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier; Physical chemistry chemical physics : PCCP 16 (2014) 10875–10882; doi:10.1039/c4cp00736k

data_7215275
_publ_section_title
;
 Oxygen vacancy formation and the ion migration mechanism in layered
 perovskite (Sr,La)3Fe2O(7-\d).
;
_journal_issue                   22
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10875
_journal_page_last               10882
_journal_paper_doi               10.1039/c4cp00736k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'Fe2 La0.54 O7 Sr2.46'
_chemical_formula_weight         514.24
_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'
_audit_creation_date             2013-12-19
_audit_creation_method           'Converted from *.lst using lst2cif'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.87762(2)
_cell_length_b                   3.87762(2)
_cell_length_c                   20.2102(1)
_cell_measurement_temperature    298
_cell_volume                     303.879(3)
_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.620
_pd_proc_ls_pref_orient_corr
;
;
_pd_proc_ls_prof_R_factor        0.025
_pd_proc_ls_prof_wR_expected     0.028
_pd_proc_ls_prof_wR_factor       0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.21
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    5
_refine_ls_number_parameters     84
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c4cp00736k7.cif
_cod_data_source_block           RIETAN_phase1
_cod_depositor_comments
'Adding full bibliography for 7215274--7215280.cif.'
_cod_database_code               7215275
Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).
Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier; Physical chemistry chemical physics : PCCP 16 (2014) 10875–10882; doi:10.1039/c4cp00736k

data_7215276
_publ_section_title
;
 Oxygen vacancy formation and the ion migration mechanism in layered
 perovskite (Sr,La)3Fe2O(7-\d).
;
_journal_issue                   22
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10875
_journal_page_last               10882
_journal_paper_doi               10.1039/c4cp00736k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'Fe2 La0.54 O6.74 Sr2.46'
_chemical_formula_weight         510.10
_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'
_audit_creation_date             2013-12-19
_audit_creation_method           'Converted from *.lst using lst2cif'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.91937(2)
_cell_length_b                   3.91937(2)
_cell_length_c                   20.4121(2)
_cell_measurement_temperature    973
_cell_volume                     313.560(4)
_diffrn_ambient_temperature      973
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.403
_pd_proc_ls_pref_orient_corr
;
;
_pd_proc_ls_prof_R_factor        0.026
_pd_proc_ls_prof_wR_expected     0.030
_pd_proc_ls_prof_wR_factor       0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.13
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    3
_refine_ls_number_parameters     80
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c4cp00736k4.cif
_cod_data_source_block           RIETAN_phase1
_cod_depositor_comments
'Adding full bibliography for 7215274--7215280.cif.'
_cod_database_code               7215276
Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).
Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier; Physical chemistry chemical physics : PCCP 16 (2014) 10875–10882; doi:10.1039/c4cp00736k

data_7215277
_publ_section_title
;
 Oxygen vacancy formation and the ion migration mechanism in layered
 perovskite (Sr,La)3Fe2O(7-\d).
;
_journal_issue                   22
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10875
_journal_page_last               10882
_journal_paper_doi               10.1039/c4cp00736k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'Fe2 La0.54 O7 Sr2.46'
_chemical_formula_weight         514.24
_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'
_audit_creation_date             2013-12-19
_audit_creation_method           'Converted from *.lst using lst2cif'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.89243(2)
_cell_length_b                   3.89243(2)
_cell_length_c                   20.3558(2)
_cell_measurement_temperature    673
_cell_volume                     308.411(4)
_diffrn_ambient_temperature      673
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.538
_pd_proc_ls_pref_orient_corr
;
;
_pd_proc_ls_prof_R_factor        0.029
_pd_proc_ls_prof_wR_expected     0.033
_pd_proc_ls_prof_wR_factor       0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.14
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    5
_refine_ls_number_parameters     84
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c4cp00736k1.cif
_cod_data_source_block           RIETAN_phase1
_cod_depositor_comments
'Adding full bibliography for 7215274--7215280.cif.'
_cod_database_code               7215277
Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).
Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier; Physical chemistry chemical physics : PCCP 16 (2014) 10875–10882; doi:10.1039/c4cp00736k

data_7215278
_publ_section_title
;
 Oxygen vacancy formation and the ion migration mechanism in layered
 perovskite (Sr,La)3Fe2O(7-\d).
;
_journal_issue                   22
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10875
_journal_page_last               10882
_journal_paper_doi               10.1039/c4cp00736k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'Fe2 La0.54 O6.94 Sr2.46'
_chemical_formula_weight         513.30
_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'
_audit_creation_date             2013-12-19
_audit_creation_method           'Converted from *.lst using lst2cif'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.89879(2)
_cell_length_b                   3.89879(2)
_cell_length_c                   20.3609(2)
_cell_measurement_temperature    773
_cell_volume                     309.497(4)
_diffrn_ambient_temperature      773
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.508
_pd_proc_ls_pref_orient_corr
;
;
_pd_proc_ls_prof_R_factor        0.028
_pd_proc_ls_prof_wR_expected     0.032
_pd_proc_ls_prof_wR_factor       0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.13
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    3
_refine_ls_number_parameters     82
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c4cp00736k2.cif
_cod_data_source_block           RIETAN_phase1
_cod_depositor_comments
'Adding full bibliography for 7215274--7215280.cif.'
_cod_database_code               7215278
Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).
Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier; Physical chemistry chemical physics : PCCP 16 (2014) 10875–10882; doi:10.1039/c4cp00736k

data_7215279
_publ_section_title
;
 Oxygen vacancy formation and the ion migration mechanism in layered
 perovskite (Sr,La)3Fe2O(7-\d).
;
_journal_issue                   22
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10875
_journal_page_last               10882
_journal_paper_doi               10.1039/c4cp00736k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'Fe2 La0.54 O6.515 Sr2.46'
_chemical_formula_weight         506.515
_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'
_audit_creation_date             2013-12-19
_audit_creation_method           'Converted from *.lst using lst2cif'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.94156(2)
_cell_length_b                   3.94156(2)
_cell_length_c                   20.4927(2)
_cell_measurement_temperature    1173
_cell_volume                     318.372(4)
_diffrn_ambient_temperature      1173
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.284
_pd_proc_ls_pref_orient_corr
;
;
_pd_proc_ls_prof_R_factor        0.026
_pd_proc_ls_prof_wR_expected     0.030
_pd_proc_ls_prof_wR_factor       0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.13
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    3
_refine_ls_number_parameters     80
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c4cp00736k6.cif
_cod_data_source_block           RIETAN_phase1
_cod_depositor_comments
'Adding full bibliography for 7215274--7215280.cif.'
_cod_original_cell_volume        318.373(4)
_cod_database_code               7215279
Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).
Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier; Physical chemistry chemical physics : PCCP 16 (2014) 10875–10882; doi:10.1039/c4cp00736k

data_7215280
_publ_section_title
;
 Oxygen vacancy formation and the ion migration mechanism in layered
 perovskite (Sr,La)3Fe2O(7-\d).
;
_journal_issue                   22
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10875
_journal_page_last               10882
_journal_paper_doi               10.1039/c4cp00736k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'Fe2 La0.54 O6.82 Sr2.46'
_chemical_formula_weight         511.38
_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'
_audit_creation_date             2013-12-19
_audit_creation_method           'Converted from *.lst using lst2cif'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.90758(2)
_cell_length_b                   3.90758(2)
_cell_length_c                   20.3790(2)
_cell_measurement_temperature    873
_cell_volume                     311.171(4)
_diffrn_ambient_temperature      873
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.458
_pd_proc_ls_pref_orient_corr
;
;
_pd_proc_ls_prof_R_factor        0.029
_pd_proc_ls_prof_wR_expected     0.033
_pd_proc_ls_prof_wR_factor       0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.13
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    3
_refine_ls_number_parameters     82
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c4cp00736k3.cif
_cod_data_source_block           RIETAN_phase1
_cod_depositor_comments
'Adding full bibliography for 7215274--7215280.cif.'
_cod_database_code               7215280
The crystal structure of the first borohydride borate, Ca3(BD4)3(BO3)
Riktor, M. D.; Filinchuk, Y.; Vajeeston, P.; Bardají, E. G.; Fichtner, M.; Fjellvåg, H.; Sørby, M. H.; Hauback, B. C.; Journal of Materials Chemistry 21 (2011) 7188–; doi:10.1039/c1jm00074h

data_7215447
_publ_section_title
;
 The crystal structure of the first borohydride borate, Ca3(BD4)3(BO3)
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7188
_journal_paper_doi               10.1039/c1jm00074h
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'B4 Ca3 D12 O3'
_chemical_formula_weight         235.57
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_date             2010-09-20T15:47
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-09-20T15:47  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.99810(24)
_cell_length_b                   8.05617(21)
_cell_length_c                   11.76780(26)
_cell_measurement_temperature    298
_cell_volume                     853.05(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_pd_block_id
2010-09-20T15:47|I1_J5_ART3_200910_FI_phase1|I1_Jf||
_pd_phase_name                   'from C:/gsas/MyWork/delta_yaro/J5_1_YARO.EXP'
_pd_prep_pressure                100
_refine_ls_goodness_of_fit_all   72.44
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_restraints     18
_refine_ls_shift/su_max          1.18
_refine_ls_shift/su_mean         0.04
_cod_data_source_file            c1jm00074h.txt
_cod_data_source_block           I1_J5_ART3_200910_FI_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (118
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (166
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7215447
Solid-liquid interface synthesis of microcrystalline porous coordination networks.
Martí-Rujas, Javier; Matsushita, Yoshitaka; Izumi, Fujio; Fujita, Makoto; Kawano, Masaki; Chemical communications (Cambridge, England) 46 (2010) 6515–6517; doi:10.1039/c0cc01141j

data_7112802
_publ_section_title
;
 Solid-liquid interface synthesis of microcrystalline porous coordination
 networks.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6515
_journal_page_last               6517
_journal_paper_doi               10.1039/c0cc01141j
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C18 Br2 Cl N6 Zn1.5'
_chemical_formula_weight         1187.58
_chemical_name_common            Saddle-ClBr
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_method           RIETAN-FP
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.902(3)
_cell_length_b                   12.891(1)
_cell_length_c                   12.747(1)
_cell_volume                     4913.5(7)
_diffrn_ambient_temperature      298
_diffrn_radiation_source         SPring-8
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.3
_pd_phase_name                   Saddle-ClBr
_refine_ls_R_factor_gt           0.0136
_refine_ls_wR_factor_gt          0.0183
_cod_data_source_file            c0cc01141j.txt
_cod_data_source_block           JK8_1_saddle_clbr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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        4913.51(95)
_cod_original_formula_sum        'C18 Cl1 Br2 N6 Zn1.5'
_cod_database_code               7112802