LMucko/crystallography-open-database huggingface dataset:
Rational Design of Chelated Aluminum Complexes toward Highly Efficient and Thermally Stable Electron-Transporting Materials
Lin, Na; Qiao, Juan; Duan, Lian; Xue, Jie; Wang, Liduo; Chemistry of Materials 26 (2014) 3693–; doi:10.1021/cm5011604

data_4001985
_publ_section_title
;
 Rational Design of Chelated Aluminum Complexes toward Highly Efficient
 and Thermally Stable Electron-Transporting Materials
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3693
_journal_paper_doi               10.1021/cm5011604
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'C36 H27 Al N4 O3'
_chemical_formula_weight         590.600
_space_group_IT_number           61
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2012-12-11
_audit_creation_method           SHELXL-97
_audit_update_record             2012-12-11
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   14.638(2)
_cell_length_b                   19.642(3)
_cell_length_c                   20.303(3)
_cell_volume                     5837.5(15)
_refine_ls_R_factor_all          0.069
_cod_data_source_file            cm5011604_si_002.cif
_cod_data_source_block           bpalq
_cod_depositor_comments
'Adding full bibliography for 4001985--4001986.cif.'
_cod_original_sg_symbol_Hall     -P_2ac_2ab
_cod_database_code               4001985
Structural Studies of the Fast Oxygen Ion Conductor BICOVOX.15 by Single-Crystal Neutron Diffraction at Room Temperature
Muller, C.; Anne, M.; Bacmann, M.; Bonnet, M.; Journal of Solid State Chemistry 141 (1998) 241–247; doi:10.1006/jssc.1998.7974

data_1516577
_publ_section_title
;
 Structural Studies of the Fast Oxygen Ion Conductor BICOVOX.15 by
 Single-Crystal Neutron Diffraction at Room Temperature
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              241
_journal_page_last               247
_journal_paper_doi               10.1006/jssc.1998.7974
_journal_volume                  141
_journal_year                    1998
_chemical_formula_structural     Bi4(V0.85Co0.15)2O11
_chemical_formula_sum            'Bi4 Co0.3 O11 V1.7'
_chemical_name_systematic        'Bismuth Cobalt Vanadium Oxide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   3.929(2)
_cell_length_b                   3.929(2)
_cell_length_c                   15.476(9)
_cell_measurement_temperature    293
_cell_volume                     238.9(2)
_cod_data_source_file            BICo0_3V1_7O11_I4_mmm_DC250.cif
_cod_data_source_block           chateigner
_cod_original_formula_sum        'Bi4 V1.7 Co0.3 O11'
_cod_database_code               1516577
Copper deficiency in YBa2Cu3O7-x ceramics, textured and single crystals
Odier, Philippe; Gotor, Francisco J.; Pellerin, Nadia; Lobo, Ricardo P.S.M.; Dembinski, Kristof; Ayache, Jeanne; Noel, Henry; Potel, Michel; Chaminade, Jean Pierre; Collin, Gaston; Materials Science and Engineering B 52 (1998) 117–122; doi:

data_1516578
_publ_section_title
;
 Copper deficiency in YBa2Cu3O7-x ceramics, textured and single crystals
;
_journal_name_full               'Materials Science and Engineering B'
_journal_page_first              117
_journal_page_last               122
_journal_volume                  52
_journal_year                    1998
_chemical_formula_structural     YBa2Cu2.92O6
_chemical_formula_sum            'Ba2 Cu2.92 O6 Y'
_chemical_name_systematic        'Yttrium Baryum Copper Oxide'
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   3.864(2)
_cell_length_b                   3.864(2)
_cell_length_c                   11.782(2)
_cell_volume                     175.91(13)
_cod_data_source_file            YBa2Cu2_92O6_P4_mmm_DC251.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'Y1 Ba2 Cu2.92 O6'
_cod_database_code               1516578
Dimensionality changes in the solid phase at room temperature: 2D > 1D > 3D evolution induced by ammonia sorption-desorption on zinc phosphates
Zakariae Amghouz; Beatriz Ramajo; Sergei A. Khainakov; Ivan da Silva; German R. Castro; Jose R. Garcia; Santiago Garcia-Granda; Chem.Commun. 50 (2014) 6729–; doi:10.1039/C4CC01314J

data_7113989
_publ_section_title
;
 Dimensionality changes in the solid phase at room temperature: 2D > 1D >
 3D evolution induced by ammonia sorption-desorption on zinc phosphates
;
_journal_name_full               Chem.Commun.
_journal_page_first              6729
_journal_paper_doi               10.1039/C4CC01314J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'H3 N O4 P Zn, H4 N'
_chemical_formula_sum            'H7 N2 O4 P Zn'
_chemical_formula_weight         195.44
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.9998(20)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   16.5227(2)
_cell_length_b                   6.21780(8)
_cell_length_c                   5.24317(6)
_cell_measurement_temperature    273
_cell_volume                     538.574(11)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      273
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82400
_diffrn_source                   Synchrotron
_exptl_crystal_colour            'white powder'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010000
_pd_meas_2theta_range_max        49.99897
_pd_meas_2theta_range_min        3.99897
_pd_meas_number_of_points        4601
_pd_proc_2theta_range_inc        0.010000
_pd_proc_2theta_range_max        49.9977
_pd_proc_2theta_range_min        3.9977
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.9726
_pd_proc_ls_prof_wR_expected     1.3922
_pd_proc_ls_prof_wR_factor       2.6480
_pd_proc_wavelength              0.824000
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     101
_refine_ls_number_reflns         720
_refine_ls_number_restraints     8
_refine_ls_R_I_factor            3.4842
_cod_data_source_file            c4cc01314j2.cif
_cod_data_source_block           ZnP-1D
_cod_original_cell_volume        538.576(12)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7113989
_pd_proc_ls_prof_cr_factor       14.7472
_pd_proc_ls_prof_cwr_factor      12.3103
_pd_proc_ls_prof_cwr_expected    6.4721
_pd_proc_ls_prof_chi2            3.6178
_pd_proc_ls_prof_echi2           3.6200
Crystal structures of Ln4Ni3O8 (Ln = La, Nd) triple layer T'-type nickelates.
Poltavets, Viktor V.; Lokshin, Konstantin A.; Croft, Mark; Mandal, Tapas K.; Egami, Takeshi; Greenblatt, Martha; Inorganic chemistry 46 (2007) 10887–10891; doi:10.1021/ic701480v

data_4339333
_publ_section_title
;
 Crystal structures of Ln4Ni3O8 (Ln = La, Nd) triple layer T'-type
 nickelates.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10887
_journal_page_last               10891
_journal_paper_doi               10.1021/ic701480v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'La4 Ni3 O8'
_chemical_formula_weight         859.72
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.97083(4)
_cell_length_b                   3.97083
_cell_length_c                   26.1057(5)
_cell_volume                     411.621(9)
_pd_block_id                     2007-05-18T18:10|LA4NI3O8_2|La4Ni3O8_2|Overall
_pd_phase_name
;
;
_cod_data_source_file            ic701480v-file002.cif
_cod_data_source_block           La4Ni3O8_1_publ
_cod_database_code               4339333
Crystal structures of Ln4Ni3O8 (Ln = La, Nd) triple layer T'-type nickelates.
Poltavets, Viktor V.; Lokshin, Konstantin A.; Croft, Mark; Mandal, Tapas K.; Egami, Takeshi; Greenblatt, Martha; Inorganic chemistry 46 (2007) 10887–10891; doi:10.1021/ic701480v

data_4339334
_publ_section_title
;
 Crystal structures of Ln4Ni3O8 (Ln = La, Nd) triple layer T'-type
 nickelates.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10887
_journal_page_last               10891
_journal_paper_doi               10.1021/ic701480v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Nd4 Ni3 O8'
_chemical_formula_weight         881.05
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.914621(33)
_cell_length_b                   3.914621
_cell_length_c                   25.2947(5)
_cell_volume                     387.622(8)
_pd_block_id                     2007-05-18T18:12|ND4NI3O8_1|Nd4Ni3O8_2|Overall
_pd_phase_name
;
;
_cod_data_source_file            ic701480v-file002.cif
_cod_data_source_block           Nd4Ni3O8_2_publ
_cod_original_cell_volume        387.622(7)
_cod_database_code               4339334
Nickel-based oxyphosphide superconductor with a layered crystal structure, LaNiOP.
Watanabe, Takumi; Yanagi, Hiroshi; Kamiya, Toshio; Kamihara, Yoichi; Hiramatsu, Hidenori; Hirano, Masahiro; Hosono, Hideo; Inorganic chemistry 46 (2007) 7719–7721; doi:10.1021/ic701200e

data_4339844
_publ_section_title
;
 Nickel-based oxyphosphide superconductor with a layered crystal
 structure, LaNiOP.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7719
_journal_page_last               7721
_journal_paper_doi               10.1021/ic701200e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_structural     'La Ni P O'
_chemical_formula_sum            'La Ni O P'
_space_group_IT_number           129
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.0461(8)
_cell_length_b                   4.0461(8)
_cell_length_c                   8.100(7)
_cell_measurement_temperature    296
_cell_volume                     132.60(12)
_cod_data_source_file            ic701200e-file003.cif
_cod_data_source_block           LaNiOP
_cod_original_cell_volume        132.62(2)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ni1 La1 O1 P1'
_cod_database_code               4339844
Crystal form selectivity by humidity control: the case of the ionic co-crystals of nicotinamide and CaCl2
Braga, Dario; Grepioni, Fabrizia; Lampronti, Giulio I.; Maini, Lucia; Rubini, Katia; Turrina, Alessandro; Zorzi, Federico; CrystEngComm 16 (2014) 7452–; doi:10.1039/C4CE00464G

data_7216633
_publ_section_title
;
 Crystal form selectivity by humidity control: the case of the ionic
 co-crystals of nicotinamide and CaCl2
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              7452
_journal_paper_doi               10.1039/C4CE00464G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'Ca1 Cl2 C6 H6 N2 O1'
_chemical_formula_sum            'C6 H6 Ca Cl2 N2 O'
_chemical_formula_weight         233.1100
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.043(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.1964(7)
_cell_length_b                   8.1426(3)
_cell_length_c                   3.9569(1)
_cell_measurement_temperature    293
_cell_volume                     485.80(3)
_computing_cell_refinement       'Topas (Coelho ,2007)'
_computing_data_collection       'Highscore plus'
_computing_structure_refinement  'Topas (Coelho ,2007)'
_computing_structure_solution    'DASH (David, Shankland, 2006)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
 Panalytical X'pert in Debye-Scherrer geometry
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.594
_pd_proc_2theta_range_max        70
_pd_proc_2theta_range_min        5
_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  Chebyschev
_pd_proc_ls_pref_orient_corr
;
Spherical Harmonics
;
_pd_proc_ls_prof_R_factor        0.06280
_pd_proc_ls_prof_wR_expected     0.06938
_pd_proc_ls_prof_wR_factor       0.08477
_pd_spec_mounting
;
0.5 mm borosilicate glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.222
_refine_ls_hydrogen_treatment    constr
_cod_data_source_file            c4ce00464g2.cif
_cod_data_source_block           NicoCaCl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7216633--7216634.cif.
;
_cod_original_cell_volume        485.79(3)
_cod_original_sg_symbol_H-M      P1n1
_cod_original_formula_sum        'Ca1 Cl2 C6 H6 N2 O1'
_cod_database_code               7216633
On the hydrates of codeine phosphate: the remarkable influence of hydrogen bonding on the crystal size
Tomce Runcevski; Gjorgji Petrusevski; Petre Makreski; Sonja Ugarkovic; Robert E. Dinnebier; Chem.Commun. 50 (2014) 6970–; doi:10.1039/C4CC01430h

data_7114576
_publ_section_title
;
 On the hydrates of codeine phosphate: the remarkable influence of
 hydrogen bonding on the crystal size
;
_journal_name_full               Chem.Commun.
_journal_page_first              6970
_journal_paper_doi               10.1039/C4CC01430h
_journal_volume                  50
_journal_year                    2014
_chemical_formula_iupac          'C18 H22 N O3 + , H2 O4 P - , 1.5H2 O'
_chemical_formula_moiety         'C18 H22 N O3 + , H2 O4 P - , 1.5H2 O'
_chemical_formula_sum            'C18 H27 N O8.5 P'
_chemical_formula_weight         421.36
_chemical_name_common
'codeine hydrogen dihydrogen phosphate hemihydrate'
_chemical_name_systematic
;
(5\a,6\a)-6-hydroxy-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinanium
dihydrogen phosphate sesquihydrate
;
_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            8
_cell_length_a                   33.4761(7)
_cell_length_b                   16.0612(3)
_cell_length_c                   7.1921(2)
_cell_measurement_temperature    293
_cell_volume                     3866.95(15)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_type           CuK\a1
_diffrn_radiation_wavelength     1.540596
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_pd_proc_ls_prof_R_factor        2.846
_pd_proc_ls_prof_wR_expected     0.991
_pd_proc_ls_prof_wR_factor       3.483
_refine_ls_goodness_of_fit_all   2.251
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     89
_refine_ls_R_factor_all          3.524
_cod_data_source_file            c4cc01430h2.cif
_cod_data_source_block           sesquihydrate
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to
'y' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'C18 H27 N O8.50 P'
_cod_database_code               7114576
SSZ-45: A High-Silica Zeolite with Small Pore Openings, Large Cavities, and Unusual Adsorption Properties
Smeets, Stef; Xie, Dan; McCusker, Lynne B.; Baerlocher, Christian; Zones, Stacey I.; Thompson, Joshua A.; Lacheen, Howard S.; Huang, Hua-Min; Chemistry of Materials 26 (2014) 3909–3913; doi:10.1021/cm501176j

data_4002013
_publ_section_title
;
 SSZ-45: A High-Silica Zeolite with Small Pore Openings, Large Cavities,
 and Unusual Adsorption Properties
;
_journal_coden_ASTM              CMATEX
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3909
_journal_page_last               3913
_journal_paper_doi               10.1021/cm501176j
_journal_volume                  26
_journal_year                    2014
_chemical_formula_structural     |(C11H21N2)8|[Si200O400]
_chemical_formula_sum            'C88 H168 N16 O400 Si200'
_chemical_name_common            SSZ-45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           42
_symmetry_space_group_name_Hall  'F 2 -2'
_symmetry_space_group_name_H-M   'F m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.7195(1)
_cell_length_b                   35.2245(6)
_cell_length_c                   22.1362(1)
_cell_volume                     10697.6(2)
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  synchrotron
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        55.000
_pd_meas_2theta_range_min        3.000
_pd_meas_number_of_points        13479
_pd_proc_ls_prof_R_factor        0.008
_pd_proc_ls_prof_wR_expected     0.038
_pd_proc_ls_prof_wR_factor       0.145
_refine_ls_number_parameters     214
_refine_ls_number_restraints     277
_cod_data_source_file            cm501176j_si_001.cif
_cod_data_source_block           zeolite_SSZ-45
_cod_depositor_comments
;Adding full bibliography for 4002013.cif.

The following automatic conversions were performed:

data name '_atom_site_symmetry_mltiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        10697(1)
_cod_original_formula_sum        'C88 H168 N16 Si200 O400'
_cod_database_code               4002013
_pd_meas_wavelength              0.99822
Layered germanium tin antimony tellurides: element distribution, nanostructures and thermoelectric properties.
Welzmiller, Simon; Rosenthal, Tobias; Ganter, Pirmin; Neudert, Lukas; Fahrnbauer, Felix; Urban, Philipp; Stiewe, Christian; de Boor, Johannes; Oeckler, Oliver; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10529–10540; doi:10.1039/c4dt00336e

data_7031380
_publ_section_title
;
 Layered germanium tin antimony tellurides: element distribution,
 nanostructures and thermoelectric properties.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10529
_journal_page_last               10540
_journal_paper_doi               10.1039/c4dt00336e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'Ge Sb2 Sn Te5'
_chemical_formula_weight         1072.84
_chemical_name_common            'Germanium Tin Antimony Telluride'
_chemical_name_systematic
; 
 Germanium Tin Antimony Telluride
;
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_method           'TOPAS ACADEMIC 4.1 + PLATON'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.27486(7)
_cell_length_b                   4.27486(7)
_cell_length_c                   17.4165(8)
_cell_measurement_temperature    297(2)
_cell_volume                     275.636(14)
_computing_molecular_graphics    'Diamond 3.2i'
_computing_publication_material  'TOPAS ACADEMIC 4.1'
_computing_structure_refinement  'TOPAS ACADEMIC 4.1'
_computing_structure_solution    none
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device_type  'HUBER G670'
_diffrn_radiation_monochromator  Ge-111
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540596&#x00A0;
_exptl_absorpt_coefficient_mu    161.188
_exptl_absorpt_process_details
;
TOPAS:
;
_exptl_crystal_density_diffrn    6.463
_exptl_crystal_F_000             444
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  black
_pd_char_particle_morphology     platelet
_pd_meas_number_of_points        1881
_pd_proc_info_excluded_regions
;
 ?
;
_pd_proc_ls_prof_R_factor        0.02263
_pd_proc_ls_prof_wR_factor       0.03399
_pd_proc_number_of_points        1881
_refine_ls_goodness_of_fit_all   1.430
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     37
_refine_ls_number_restraints     6
_refine_ls_R_I_factor            0.01581
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_number_total             148
_cod_data_source_file            c4dt00336e7.cif
_cod_data_source_block           Template
_cod_original_cell_volume        275.636(18)
_cod_database_code               7031380
_pd_proc_ls_prof_r_expected      0.02378