LMucko/crystallography-open-database huggingface dataset:
Structural Assessment of the Electrochemical Performance of LixCoO2 Membrane Electrodes by X-Ray Diffraction and Absorpion Refinements
Rosolen JM; Ballirano P; Berrettoni M; Decker F; Gregorkiewitz M; Ionics 3 (1997) 345–354; doi:

data_1550394
_publ_contact_author_email       gregormigu@gmail.com
_publ_contact_author_name        'M Gregorkiewitz'
_publ_section_title
;
 Structural Assessment of the Electrochemical Performance of LixCoO2
 Membrane Electrodes by X-Ray Diffraction and Absorpion Refinements
;
_journal_name_full               Ionics
_journal_page_first              345
_journal_page_last               354
_journal_volume                  3
_journal_year                    1997
_chemical_compound_source        synthetic
_chemical_formula_sum            'Co Li0.79 O2'
_chemical_formula_weight         96.76
_chemical_name_systematic
;
Lithium Cobalt Oxide
;
_space_group_IT_number           166
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   2.8165(1)
_cell_length_b                   2.8165(1)
_cell_length_c                   14.0930(4)
_cell_volume                     96.817(6)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_pd_instr_geometry               Bragg-Brentano
_pd_phase_name                   'Lithium Cobalt Oxide LixCoO2, x=0.79'
_refine_ls_goodness_of_fit_all   1.28
_refine_ls_R_I_factor            0.044
_cod_data_source_file            gregorkiewitz97Li.79CoO2LC.txt
_cod_data_source_block           VESTA_phase_1
_cod_original_formula_sum        'Li0.79 Co O2'
_cod_database_code               1550394
Structural Assessment of the Electrochemical Performance of LixCoO2 Membrane Electrodes by X-Ray Diffraction and Absorpion Refinements
Rosolen JM; Ballirano P; Berrettoni M; Decker F; Gregorkiewitz M; Ionics 3 (1997) 345–354; doi:

data_1550395
_publ_contact_author_email       gregormigu@gmail.com
_publ_contact_author_name        'M Gregorkiewitz'
_publ_section_title
;
 Structural Assessment of the Electrochemical Performance of LixCoO2
 Membrane Electrodes by X-Ray Diffraction and Absorpion Refinements
;
_journal_name_full               Ionics
_journal_page_first              345
_journal_page_last               354
_journal_volume                  3
_journal_year                    1997
_chemical_compound_source        synthetic
_chemical_formula_sum            'Co Li0.89 O2'
_chemical_formula_weight         97.32
_chemical_name_systematic
;
Lithium Cobalt Oxide
;
_space_group_IT_number           166
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   2.8175(1)
_cell_length_b                   2.8175(1)
_cell_length_c                   14.0598(5)
_cell_volume                     96.658(6)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_pd_instr_geometry               Bragg-Brentano
_pd_phase_name                   'Lithium Cobalt Oxide LixCoO2, x=0.89'
_refine_ls_goodness_of_fit_all   1.29
_refine_ls_R_I_factor            0.083
_cod_data_source_file            gregorkiewitz97Li.89CoO2LC.txt
_cod_data_source_block           VESTA_phase_1
_cod_original_cell_volume        96.659(8)
_cod_original_formula_sum        'Li0.89 Co O2'
_cod_database_code               1550395
Structural Assessment of the Electrochemical Performance of LixCoO2 Membrane Electrodes by X-Ray Diffraction and Absorpion Refinements
Rosolen JM; Ballirano P; Berrettoni M; Decker F; Gregorkiewitz M; Ionics 3 (1997) 345–354; doi:

data_1550396
_publ_contact_author_email       gregormigu@gmail.com
_publ_contact_author_name        'M Gregorkiewitz'
_publ_section_title
;
 Structural Assessment of the Electrochemical Performance of LixCoO2
 Membrane Electrodes by X-Ray Diffraction and Absorpion Refinements
;
_journal_name_full               Ionics
_journal_page_first              345
_journal_page_last               354
_journal_volume                  3
_journal_year                    1997
_chemical_compound_source        synthetic
_chemical_formula_sum            'Co Li0.98 O2'
_chemical_formula_weight         98.01
_chemical_name_systematic
;
Lithium Cobalt Oxide
;
_space_group_IT_number           166
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   2.8178(1)
_cell_length_b                   2.8178(1)
_cell_length_c                   14.0621(4)
_cell_volume                     96.694(6)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_pd_instr_geometry               Bragg-Brentano
_pd_phase_name                   'Lithium Cobalt Oxide LixCoO2, x=0.98'
_refine_ls_goodness_of_fit_all   1.11
_refine_ls_R_I_factor            0.063
_cod_data_source_file            gregorkiewitz97Li.98CoO2LC.txt
_cod_data_source_block           VESTA_phase_1
_cod_original_cell_volume        96.694(7)
_cod_original_formula_sum        'Li0.98 Co O2'
_cod_database_code               1550396
Structural Assessment of the Electrochemical Performance of LixCoO2 Membrane Electrodes by X-Ray Diffraction and Absorpion Refinements
Rosolen JM; Ballirano P; Berrettoni M; Decker F; Gregorkiewitz M; Ionics 3 (1997) 345–354; doi:

data_1550397
_publ_contact_author_email       gregormigu@gmail.com
_publ_contact_author_name        'M Gregorkiewitz'
_publ_section_title
;
 Structural Assessment of the Electrochemical Performance of LixCoO2
 Membrane Electrodes by X-Ray Diffraction and Absorpion Refinements
;
_journal_name_full               Ionics
_journal_page_first              345
_journal_page_last               354
_journal_volume                  3
_journal_year                    1997
_chemical_compound_source        synthetic
_chemical_formula_sum            'Co Li O2'
_chemical_formula_weight         97.87
_chemical_name_systematic
;
Lithium Cobalt Oxide
;
_space_group_IT_number           166
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   2.8185(1)
_cell_length_b                   2.8185(1)
_cell_length_c                   14.0664(2)
_cell_volume                     96.772(5)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_pd_instr_geometry               Bragg-Brentano
_pd_phase_name                   'Lithium Cobalt Oxide LixCoO2, x=1.00'
_refine_ls_goodness_of_fit_all   1.04
_refine_ls_R_I_factor            0.039
_cod_data_source_file            gregorkiewitz97Li1.00CoO2LC.txt
_cod_data_source_block           VESTA_phase_1
_cod_original_cell_volume        96.775(3)
_cod_original_formula_sum        'Li1.00 Co O2'
_cod_database_code               1550397
Structural Assessment of the Electrochemical Performance of LixCoO2 Membrane Electrodes by X-Ray Diffraction and Absorpion Refinements
Rosolen JM; Ballirano P; Berrettoni M; Decker F; Gregorkiewitz M; Ionics 3 (1997) 345–354; doi:

data_1550398
_publ_contact_author_email       gregormigu@gmail.com
_publ_contact_author_name        'M Gregorkiewitz'
_publ_section_title
;
 Structural Assessment of the Electrochemical Performance of LixCoO2
 Membrane Electrodes by X-Ray Diffraction and Absorpion Refinements
;
_journal_name_full               Ionics
_journal_page_first              345
_journal_page_last               354
_journal_volume                  3
_journal_year                    1997
_chemical_compound_source        synthetic
_chemical_formula_sum            'Co Li1.16 O2'
_chemical_formula_weight         97.80
_chemical_name_systematic
;
Lithium Cobalt Oxide
;
_space_group_IT_number           166
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   2.8176(1)
_cell_length_b                   2.8176(1)
_cell_length_c                   14.0610(4)
_cell_volume                     96.673(6)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_pd_instr_geometry               Bragg-Brentano
_pd_phase_name                   'Lithium Cobalt Oxide LixCoO2, x=1.16'
_refine_ls_goodness_of_fit_all   1.09
_refine_ls_R_I_factor            0.061
_cod_data_source_file            gregorkiewitz97Li1.16CoO2LC.txt
_cod_data_source_block           VESTA_phase_1
_cod_original_cell_volume        96.670(7)
_cod_original_formula_sum        'Li1.16 Co O2'
_cod_database_code               1550398
Structural Assessment of the Electrochemical Performance of LixCoO2 Membrane Electrodes by X-Ray Diffraction and Absorpion Refinements
Rosolen JM; Ballirano P; Berrettoni M; Decker F; Gregorkiewitz M; Ionics 3 (1997) 345–354; doi:

data_1550399
_publ_contact_author_email       gregormigu@gmail.com
_publ_contact_author_name        'M Gregorkiewitz'
_publ_section_title
;
 Structural Assessment of the Electrochemical Performance of LixCoO2
 Membrane Electrodes by X-Ray Diffraction and Absorpion Refinements
;
_journal_name_full               Ionics
_journal_page_first              345
_journal_page_last               354
_journal_volume                  3
_journal_year                    1997
_chemical_compound_source        synthetic
_chemical_formula_sum            'Co Li1.43 O2'
_chemical_formula_weight         97.46
_chemical_name_systematic
;
Lithium Cobalt Oxide
;
_space_group_IT_number           166
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   2.8503(6)
_cell_length_b                   2.8503(6)
_cell_length_c                   14.139(3)
_cell_volume                     99.48(4)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_pd_instr_geometry               Bragg-Brentano
_pd_phase_name                   'Lithium Cobalt Oxide LixCoO2, x=1.43'
_refine_ls_goodness_of_fit_all   1.26
_refine_ls_R_I_factor            0.067
_cod_data_source_file            gregorkiewitz97Li1.43CoO2LC.txt
_cod_data_source_block           VESTA_phase_1
_cod_original_cell_volume        99.48(5)
_cod_original_formula_sum        'Li1.43 Co O2'
_cod_database_code               1550399
Electronic structures and optical properties of CuMgVO4 and AgMgVO4: a first-principles study
Gake, T.; Matsushita, S.; Arai, M.; Obata, K.; Journal of the Ceramic Society of Japan 127 (2019) 50–55; doi:

data_1550463
_publ_section_title
;
 Electronic structures and optical properties of CuMgVO4 and AgMgVO4: a
 first-principles study
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              50
_journal_page_last               55
_journal_volume                  127
_journal_year                    2019
_chemical_formula_sum            'Cu Mg O5 V'
_chemical_name_common            CuMgVO4
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.77160
_cell_length_b                   8.71450
_cell_length_c                   6.30520
_cell_volume                     317.130
_cod_data_source_file            CuMgVO4.cif
_cod_data_source_block           CuMgVO4
_cod_original_formula_sum        'Cu Mg V O5'
_cod_database_code               1550463
Electronic structures and optical properties of CuMgVO4 and AgMgVO4: a first-principles study
Gake, T.; Matsushita, S.; Arai, M.; Obata, K.; Journal of the Ceramic Society of Japan 127 (2019) 50–55; doi:

data_1550464
_publ_section_title
;
 Electronic structures and optical properties of CuMgVO4 and AgMgVO4: a
 first-principles study
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              50
_journal_page_last               55
_journal_volume                  127
_journal_year                    2019
_chemical_formula_sum            'Ag Mg O5 V'
_chemical_name_common            AgMgVO4
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.53140
_cell_length_b                   6.76960
_cell_length_c                   5.36180
_cell_volume                     345.964
_cod_data_source_file            AgMgVO4.cif
_cod_data_source_block           AgMgVO4
_cod_original_formula_sum        'Ag Mg V O5'
_cod_database_code               1550464
Bond network topology and antiferroelectric order in cuprice CuOH.
Li, Yunguo; Lousada, Cláudio M; Soroka, Inna L; Korzhavyi, Pavel A; Inorganic chemistry 54 (2015) 8969–8977; doi:10.1021/acs.inorgchem.5b01030

data_4345988
_publ_section_title
;
 Bond network topology and antiferroelectric order in cuprice CuOH.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8969
_journal_page_last               8977
_journal_paper_doi               10.1021/acs.inorgchem.5b01030
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Cu H O'
_chemical_formula_structural     Cu8O8H8
_chemical_formula_sum            'Cu H O'
_chemical_formula_weight         80.5
_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'
_audit_creation_date             2015-04-22
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                88.8726
_cell_angle_beta                 87.4304
_cell_angle_gamma                90.2408
_cell_formula_units_Z            8
_cell_length_a                   5.6999
_cell_length_b                   5.8758
_cell_length_c                   8.0662
_cell_measurement_temperature    300
_cell_volume                     269.822
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device_type  'PANalytical X Pert PRO'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54
_diffrn_reflns_theta_full        50
_exptl_crystal_colour            yellow
_exptl_crystal_description       block
_cod_data_source_file            CuOH_gs_dft_d2.cif
_cod_data_source_block           Cuprice
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 

2020-10-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Cu4 H4 O4'
_cod_original_formula_weight         322.2
_cod_original_formula_moiety         'Cu4 H4 O4'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        269.821560
_cod_database_code               4345988
Reconstructive phase transition in (NH~4~)~3~TiF~7~ accompained by the ordering TiF~6~ of octahera
Molokeev, Maxim; Misjul, Sergey V.; Flerov, Igor N.; Laptash, Natalia M.; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 70 (2014) 924–931; doi:10.1107/s2052520614021192

data_2108350
_publ_section_title
;
 Reconstructive phase transition in (NH~4~)~3~TiF~7~ accompained by
 the ordering TiF~6~ of octahera
;
_journal_coden_ASTM              ACSBDA
_journal_coeditor_code           BP5070
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science,
 Crystal Engineering and Materials
;
_journal_page_first              924
_journal_page_last               931
_journal_paper_doi               10.1107/s2052520614021192
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'F6 Ti, F, 3(H4 N)'
_chemical_formula_sum            'F7 H12 N3 Ti'
_chemical_formula_weight         235.00
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.78316(15)
_cell_length_b                   11.78316(15)
_cell_length_c                   11.78316(15)
_cell_measurement_temperature    143
_cell_volume                     1636.01(4)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    9.738
_exptl_crystal_density_diffrn    1.908217
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        139.9873
_pd_meas_2theta_range_min        11.0132
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        3.926
_pd_proc_ls_prof_wR_expected     2.213
_pd_proc_ls_prof_wR_factor       4.850
_pd_proc_number_of_points        8060.88125
_pd_spec_mounting                'flat, densely packed'
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.191
_refine_ls_number_parameters     61
_refine_ls_number_restraints     9
_refine_ls_R_I_factor            1.79
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            II.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_cell_volume        1636.007(64)
_cod_original_sg_symbol_Hall
;
-P 2ac 2ab 3
;
_cod_original_sg_symbol_H-M      Pa-3
_cod_original_formula_sum
;
F7 H12 N3 Ti
;
_cod_database_code               2108350
_cod_database_fobs_code          2108350
_publcif_datablock.id            {79e86324-9f32-4358-80a7-84f200b1119c}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
Hydrogen-substituted beta-tricalcium phosphate synthesized in organic media
Christoph, Staehli; Thuering, Juerg; Galea, Laetitia; Tadier, Solene; Bohner, Marc; Doebelin, Nicola; Acta Crystallographica, Section B 72 (2016) 875–884; doi:10.1107/S2052520616015675

data_2108352
_publ_section_title
;
 Hydrogen-substituted beta-tricalcium phosphate synthesized in organic
 media
;
_journal_coeditor_code           BM5088
_journal_issue                   06
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              875
_journal_page_last               884
_journal_paper_doi               10.1107/S2052520616015675
_journal_volume                  72
_journal_year                    2016
_chemical_formula_structural     'Ca5 (O4 P)3 Cl0.9 F0.1'
_chemical_formula_sum            'Ca5 Cl0.9 F0.1 O12 P3'
_chemical_formula_weight         519.11
_chemical_name_systematic        Chlorapatite
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            2
_cell_length_a                   9.50200(0)
_cell_length_b                   9.50200(0)
_cell_length_c                   6.83560(480)
_cell_volume                     534.5(4)
_computing_publication_material  Profex
_computing_structure_refinement  Profex
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray
_pd_block_diffractogram_id       150212-01
_pd_proc_ls_prof_wR_expected     5.3300
_pd_proc_ls_prof_wR_factor       5.6700
_refine_ls_goodness_of_fit_all   1.0638
_cod_data_source_file            150212-01-Chlorapatite.cif
_cod_data_source_block           150212-01-Chlorapatite
_cod_database_code               2108352
_publcif_datablock.id            {a0794d9c-1cdf-433c-b7d3-064d369c2d33}
_cod_database_fobs_code 2108352
Ordered and disordered solvates of C60 and CBrCl2H
Ye, Jin; Barrio, Maria; Céolin, René; Qureshi, Navid; Negrier, Philippe; Rietveld, Ivo B.; Tamarit, Josep Lluís; CrystEngComm 21 (2019) 1180–; doi:10.1039/C8CE02150C

data_7232189
_publ_section_title
;
 Ordered and disordered solvates of C60 and CBrCl2H
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1180
_journal_paper_doi               10.1039/C8CE02150C
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C60, 2(C0.50 H0.50 Br0.50 Cl)'
_chemical_formula_sum            'C61 H Br Cl2'
_chemical_formula_weight         884.42
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2017-01-31
_audit_creation_method           'Materials Studio'
_audit_update_record
;
2018-12-19 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.21(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.140(3)
_cell_length_b                   31.233(9)
_cell_length_c                   10.122(3)
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     3205.6(16)
_diffrn_ambient_temperature      295(1)
_diffrn_measurement_device_type  'Inel CPS120'
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540562
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       'Powder Sample'
_cod_data_source_file            c8ce02150c2.cif
_cod_data_source_block           C60-CHCl2Br_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7232188--7232189.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7232189