LMucko/crystallography-open-database huggingface dataset:
Spinel-to-CaFe2O4-Type Structural Transformation in LiMn2O4 under High Pressure
Kazunari Yamaura; Qingzhen Huang; Lianqi Zhang; Kazunori Takada; Yuji Baba; Takuro Nagai; Yoshio Matsui; Kosuke Kosuda; Eiji Takayama-Muromachi; Journal of the American Chemical Society 128 (2006) 9448–9456; doi:10.1021/ja0612302

data_4110715
_publ_section_title
;
 Spinel-to-CaFe2O4-Type Structural Transformation in LiMn2O4 under High
 Pressure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9448
_journal_page_last               9456
_journal_paper_doi               10.1021/ja0612302
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'Li0.46 Mn O2'
_chemical_formula_weight         90.12
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.8336(5)
_cell_length_b                   2.83387(18)
_cell_length_c                   10.6535(7)
_cell_volume                     266.69(3)
_pd_phase_name                   Li0.92Mn2O4
_cod_data_source_file            ja0612302si20060302_021812.cif
_cod_data_source_block           Li0.92Mn2O4
_cod_depositor_comments          'Adding Fobs data.'
_cod_original_cell_volume        266.691(29)
_cod_database_code               4110715
_cod_database_fobs_code          4110715
Structural Features of the Modulated BiCu2(P1-xVx)O6 Solid Solution; 4-D Treatment of x=0.87 Compound and Magnetic Spin-Gap to Gapless Transition in New Cu2+ Two-Leg Ladder Systems
Olivier Mentré; El Mostafa Ketatni; Marie Colmont; Marielle Huvé; Francis Abraham; Vaclav Petricek; Journal of the American Chemical Society 128 (2006) 10857–10867; doi:10.1021/ja0631091

data_4110815
_publ_section_title
;
 Structural Features of the Modulated BiCu2(P1-xVx)O6 Solid Solution; 4-D
 Treatment of x=0.87 Compound and Magnetic Spin-Gap to Gapless Transition
 in New Cu2+ Two-Leg Ladder Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10857
_journal_page_last               10867
_journal_paper_doi               10.1021/ja0631091
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'Bi Cu2 O6 P0.4 V0.6'
_chemical_name_common            'bismuth copper oxide vanado-phosphate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           'FULLPROF 2000'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.9736(2)
_cell_length_b                   5.28702(8)
_cell_length_c                   7.80964(14)
_cell_volume                     494.387(14)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.90900
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        157.45000
_pd_meas_2theta_range_min        -10.00000
_pd_meas_number_of_points        3350
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        157.5065
_pd_proc_2theta_range_min        -9.9435
_pd_proc_ls_prof_R_factor        5.5041
_pd_proc_ls_prof_wR_expected     3.9951
_pd_proc_ls_prof_wR_factor       6.8700
_pd_proc_wavelength              1.909000
_refine_ls_number_parameters     36
_refine_ls_number_reflns         324
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.8946
_cod_data_source_file            ja0631091si20060504_025935.cif
_cod_data_source_block           BiCu2P0.4V0.6O6
_cod_original_cell_volume        494.385(15)
_cod_original_formula_sum        'Bi1 Cu2 O6 P0.4 V0.6'
_cod_database_code               4110815
_pd_proc_ls_prof_cr_factor       12.3821
_pd_proc_ls_prof_cwr_factor      12.8201
_pd_proc_ls_prof_cwr_expected    7.4553
_pd_proc_ls_prof_chi2            2.9570
_pd_proc_ls_prof_echi2           3.0857
An Alkynylaminomethylaluminum Species with a Six-Membered Chair Conformation Al2C2N2Framework: A New Path to Geminal N/Al Frustrated Lewis Pairs
Zheng, Wenjun; Pi, Chengfu; Wu, Haishun; Organometallics 31 (2012) 4072–; doi:10.1021/om200967e

data_4078191
_publ_section_title
;
 An Alkynylaminomethylaluminum Species with a Six-Membered Chair
 Conformation Al2C2N2Framework: A New Path to Geminal N/Al Frustrated
 Lewis Pairs
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              4072
_journal_paper_doi               10.1021/om200967e
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C29 H30 Al N'
_chemical_formula_weight         419.520
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2011-09-24
_audit_creation_method           SHELXL-97
_audit_update_record             2011-09-24
_cell_angle_alpha                75.055(5)
_cell_angle_beta                 87.816(5)
_cell_angle_gamma                62.785(5)
_cell_formula_units_Z            2
_cell_length_a                   11.055(5)
_cell_length_b                   11.533(5)
_cell_length_c                   11.605(5)
_cell_volume                     1265.8(10)
_refine_ls_R_factor_all          0.088
_cod_data_source_file            om200967e_si_002.cif
_cod_data_source_block           f81022c
_cod_original_cell_volume        1265.8(9)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4078191
Structure-Reactivity Correlations for Solid-State Enantioselective Photochemical Reactions Established Directly from Powder X-ray Diffraction
Eugene Y. Cheung; Kenneth D.M. Harris; Ting Kang; John R. Scheffer; James Trotter; Journal of the American Chemical Society 128 (2006) 15554–15555; doi:10.1021/ja063706n

data_4111156
_publ_contact_author_address
;
School of Chemistry
Cardiff University
Main Building, Park Place
Cardiff CF10 3AT, UK
;
_publ_contact_author_email       harriskdm@cardiff.ac.uk
_publ_contact_author_fax         44(0)2920874030
_publ_contact_author_name
;
Prof Kenneth DM Harris
;
_publ_contact_author_phone       44(0)2920870133
_publ_section_title
;
 Structure-Reactivity Correlations for Solid-State Enantioselective
 Photochemical Reactions Established Directly from Powder X-ray
 Diffraction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15554
_journal_page_last               15555
_journal_paper_doi               10.1021/ja063706n
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C28 H37 N O4'
_chemical_formula_weight         451.61
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.74156(28)
_cell_length_b                   13.9904(6)
_cell_length_c                   25.7097(9)
_cell_volume                     2424.86(17)
_computing_publication_material  'GSAS (Von Dreele,2000)'
_computing_structure_refinement  'GSAS (Von Dreele, 2000)'
_computing_structure_solution    'EAGER (Harris, 2002)'
_diffrn_ambient_temperature      298
_diffrn_detector                 Braun
_diffrn_detector_type            PSD
_diffrn_measurement_device_type  'Siemens D5000'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'Siemens X-ray tube'
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_F_000             976
_pd_meas_scan_method             step
_pd_proc_ls_prof_R_factor        0.0301
_pd_proc_ls_prof_wR_expected     0.0080
_pd_proc_ls_prof_wR_factor       0.0407
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_R_Fsqd_factor         0.21019
_reflns_d_resolution_high        1.434
_reflns_d_resolution_low         12.855
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_total             541
_cod_data_source_file            ja063706nsi20061031_030502.cif
_cod_data_source_block           1a
_cod_original_cell_volume        2424.86(22)
_cod_database_code               4111156
Ueber ein Bariumoxotitanat(III,IV) : Ba2 Ti6 O13
Schmachtel, J.; Mueller-Buschbaum, Hk.; Zeitschrift fuer Anorganische und Allgemeine Chemie 435 (1977) 243–246; doi:10.1002/zaac.19774350132

data_1507755
_publ_section_title
;
 Ueber ein Bariumoxotitanat(III,IV) : Ba2 Ti6 O13
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              243
_journal_page_last               246
_journal_paper_doi               10.1002/zaac.19774350132
_journal_volume                  435
_journal_year                    1977
_chemical_formula_structural     'Ba2 (Ti6 O13)'
_chemical_formula_sum            'Ba2 O13 Ti6'
_chemical_name_systematic        'Dibarium tetratitanodititanate(III)'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.01
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.004
_cell_length_b                   3.953
_cell_length_c                   9.085
_cell_volume                     533.582
_refine_ls_R_factor_all          0.048
_cod_data_source_file            2002189.cif
_cod_data_source_block           2002189
_cod_original_cell_volume        533.6
_cod_database_code               1507755
Three Techniques Used to Produce BaTiO3 Fine Powder
Natheer B. Mahmood; Emad K. Al-Shakarchi; Journal of Modern Physics 2 (2011) 1420–1428; doi:10.4236/jmp.2011.211175

data_1507756
_publ_section_title
;
 Three Techniques Used to Produce BaTiO3 Fine Powder
;
_journal_name_full               'Journal of Modern Physics'
_journal_page_first              1420
_journal_page_last               1428
_journal_paper_doi               10.4236/jmp.2011.211175
_journal_volume                  2
_journal_year                    2011
_chemical_formula_structural     BaTiO3
_chemical_formula_sum            'Ba O3 Ti'
_chemical_name_common            'Barium titanate'
_space_group_IT_number           99
_symmetry_Int_Tables_number      99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_audit_creation_date             2012-06-19
_audit_creation_method           'Journal of Modern Physics,'
_audit_update_record             2012-06-19
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   3.9999
_cell_length_b                   3.9999
_cell_length_c                   4.0170
_cell_volume                     64.269
_cod_data_source_file            BT.cif
_cod_data_source_block           BaTiO3
_cod_depositor_comments
;
 Added the '_chemical_name_common' data item.

 Antanas Vaitkus,
 2021-08-04
;
_cod_original_cell_volume        64.3
_cod_original_sg_symbol_Hall     P_4_-2
_cod_database_code               1507756
New Cubic Perovskite Na(Cu2.5Ti0.5)Ti4O12 with Square Planar Coordination of Ti4+
Maxim Avdeev; Vladimir B. Nalbandyan; Inorganic Chemistry 45 (2006) 2217–2220; doi:10.1021/ic051413+

data_4327264
_publ_contact_author_address
'Bragg Institute, ANSTO, PMB 1, Menai, NSW 2234, Australia'
_publ_contact_author_email       Maxim.Avdeev@ansto.gov.au
_publ_contact_author_fax         '61 2 9717 3606'
_publ_contact_author_name        'Maxim Avdeev'
_publ_contact_author_phone       '61 2 9717 9522'
_publ_section_title
;
 New Cubic Perovskite Na(Cu2.5Ti0.5)Ti4O12 with Square Planar Coordination
 of Ti4+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2217
_journal_page_last               2220
_journal_paper_doi               10.1021/ic051413+
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Cu2.5 Na O12 Ti4.5'
_chemical_formula_weight         589.39
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_audit_author_name               'Maxim Avdeev'
_audit_creation_date             2005-05-17T13:00
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-05-17T13:00  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            2
_cell_length_a                   7.384719(21)
_cell_length_b                   7.384719
_cell_length_c                   7.384719
_cell_volume                     402.7188(11)
_computing_structure_refinement  GSAS
_pd_block_id                     2005-05-17T13:00|23593_phase1|Maxim_Avdeev||
_pd_char_colour                  brown
_pd_phase_name                   'Sodium Copper Titanate'
_refine_ls_goodness_of_fit_all   1.70
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ic0514132Bsi20050818_100459.cif
_cod_data_source_block           23593_publ
_cod_original_cell_volume        402.7190(11)
_cod_original_formula_sum        'Cu2.50 Na O12 Ti4.50'
_cod_database_code               4327264
Comparative Rates of Ligand Substitution Reactions of Pt−C-Bonded Complexes in Aqueous Solution and the X-ray Crystal Structure of [Pt{C6H3(CH2NMe2)2-2,6}(OH2)][OSO2CF3]
Schmülling, Michael; Grove, David M.; van Koten, Gerard; van Eldik, Rudi; Veldman, Nora; Spek, A. L.; Organometallics 15 (1996) 1384–; doi:10.1021/om950474k

data_4078324
_publ_section_title
;
 Comparative Rates of Ligand Substitution Reactions of Pt&#x2212;C-Bonded
 Complexes in Aqueous Solution and the X-ray Crystal Structure of
 [Pt{C6H3(CH2NMe2)2-2,6}(OH2)][OSO2CF3]
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1384
_journal_paper_doi               10.1021/om950474k
_journal_volume                  15
_journal_year                    1996
_chemical_formula_sum            'C26 H42 F6 N4 O8 Pt2 S2'
_chemical_formula_weight         1106.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.165(11)
_cell_angle_beta                 101.212(10)
_cell_angle_gamma                97.836(10)
_cell_formula_units_Z            1
_cell_length_a                   8.9360(10)
_cell_length_b                   9.0223(10)
_cell_length_c                   11.5637(10)
_cell_volume                     874.41(17)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            0
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    8.19
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_F_000             532
_refine_diff_density_max         0.000
_refine_diff_density_min         0.000
_refine_ls_abs_structure_details
;
 ?
;
_refine_ls_goodness_of_fit_all   0.000
_refine_ls_number_parameters     0
_refine_ls_number_reflns         0
_refine_ls_R_factor_obs          0.0000
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_wR_factor_all         0.0000
_reflns_number_observed          0
_reflns_number_total             0
_cod_data_source_file            om1384.cif
_cod_data_source_block           S430A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        874.41(16)
_cod_original_formula_sum        ' C26 H42 F6 N4 O8 Pt2 S2'
_cod_database_code               4078324
Three Techniques Used to Produce BaTiO3 Fine Powder
Natheer B. Mahmood; Emad K. Al-Shakarchi; Journal of Modern Physics 2 (2011) 1420–1428; doi:10.4236/jmp.2011.211175

data_1507757
_publ_section_title
;
 Three Techniques Used to Produce BaTiO3 Fine Powder
;
_journal_name_full               'Journal of Modern Physics'
_journal_page_first              1420
_journal_page_last               1428
_journal_paper_doi               10.4236/jmp.2011.211175
_journal_volume                  2
_journal_year                    2011
_chemical_formula_analytical     BaTiO3
_chemical_formula_structural     BaTiO3
_chemical_formula_sum            'Ba O3 Ti'
_chemical_formula_weight         233.205
_chemical_name_common            'Barium titanate'
_space_group_IT_number           221
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_date             2012-06-22
_audit_creation_method           'AL-Nahrain university'
_audit_update_record             2012-06-22
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   4.0073
_cell_length_b                   4.0073
_cell_length_c                   4.0073
_cell_volume                     64.351
_cod_data_source_file            BTCubic.cif
_cod_data_source_block           BT
_cod_depositor_comments
;
 Added the '_chemical_name_common' data item.

 Antanas Vaitkus,
 2021-08-04
;
_cod_original_cell_volume        64.4
_cod_original_sg_symbol_Hall     -P_4_2_3
_cod_original_formula_sum        'Ba Ti O3'
_cod_database_code               1507757
(NH4)2FeF5 : crystal structures of its alpha and beta forms
Fourquet, J L; Le Bail, A; Duroy, H; Moron, M C; European Journal of Solid State and Inorganic Chemistry 26 (1989) 435–443; doi:

data_4026816
_publ_section_title
;
 (NH4)2FeF5 : crystal structures of its alpha and beta forms
;
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              435
_journal_page_last               443
_journal_volume                  26
_journal_year                    1989
_chemical_formula_structural     '(N H4)2 (Fe F5)'
_chemical_formula_sum            'F5 Fe H8 N2'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.6223(5)
_cell_length_b                   13.4408(8)
_cell_length_c                   10.4167(6)
_cell_volume                     1067.19(11)
_cod_data_source_file            alpha-NH4-2-FeF5.cif
_cod_data_source_block           alpha-NH4-2-FeF5
_cod_original_cell_volume        1067.2
_cod_database_code               4026816
(NH4)2FeF5 : crystal structures of its alpha and beta forms
Fourquet, J L; Le Bail, A; Duroy, H; Moron, M C; European Journal of Solid State and Inorganic Chemistry 26 (1989) 435–443; doi:

data_4026817
_publ_section_title
;
 (NH4)2FeF5 : crystal structures of its alpha and beta forms
;
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              435
_journal_page_last               443
_journal_volume                  26
_journal_year                    1989
_chemical_formula_structural     '(N H4)2 (Fe F5)'
_chemical_formula_sum            'F5 Fe H8 N2'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_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                   6.3379(6)
_cell_length_b                   7.6165(4)
_cell_length_c                   11.0305(9)
_cell_volume                     532.47(7)
_cod_data_source_file            beta-NH4-2-FeF5.cif
_cod_data_source_block           beta-NH4-2-FeF5
_cod_original_cell_volume        532.5
_cod_database_code               4026817
The room-temperature crystallisation of a one-dimensional gallium fluorophosphate, Ga(HPO4)2F.H3N(CH2)3NH3.2H2O, a precursor to three-dimensional microporous gallium fluorophosphates
Walton, R I; Millange, F; Le Bail, A; Loiseau, T; Serre, C; O Hare, D; Ferey, G; Chemical Communications 2000 (2000) 203–204; doi:

data_7108002
_publ_section_title
;
 The room-temperature crystallisation of a one-dimensional gallium
 fluorophosphate, Ga(HPO4)2F.H3N(CH2)3NH3.2H2O, a precursor to
 three-dimensional microporous gallium fluorophosphates
;
_journal_name_full
;
Chemical Communications
;
_journal_page_first              203
_journal_page_last               204
_journal_volume                  2000
_journal_year                    2000
_chemical_formula_sum            'C3 H18 F Ga N2 O4 P2'
_chemical_formula_weight         296.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.295(2)
_cell_angle_beta                 101.786(2)
_cell_angle_gamma                90.439(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0528(2)
_cell_length_b                   8.4912(2)
_cell_length_c                   11.6004(3)
_cell_measurement_temperature    293(2)
_cell_volume                     647.58(3)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     1.30041
_exptl_absorpt_coefficient_mu    5.343
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_cod_data_source_file            gap.cif
_cod_data_source_block           gap
_cod_original_cell_volume        647.57(3)
_cod_database_code               7108002