LMucko/crystallography-open-database huggingface dataset:
Revisiting the Thermal Decomposition of Layered γ-Titanium Phosphate and Structural Elucidation of Its Intermediate Phases
Santiago García-Granda; Sergei A. Khainakov; Aranzazu Espina; José R. García; Germán R. Castro; João Rocha; Luís Mafra; Inorganic Chemistry 49 (2010) 2630–2638; doi:10.1021/ic901254j

data_4315115
_publ_section_title
;
 Revisiting the Thermal Decomposition of Layered \g-Titanium Phosphate and
 Structural Elucidation of Its Intermediate Phases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2630
_journal_page_last               2638
_journal_paper_doi               10.1021/ic901254j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'O8 P2 Ti, H2 O'
_chemical_formula_sum            'H2 O9 P2 Ti'
_chemical_formula_weight         255.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2008-10-26
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.4100
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.0360
_cell_length_b                   6.2640
_cell_length_c                   23.6700
_cell_volume                     729.236
_cod_data_source_file            ic901254j_si_004.cif
_cod_data_source_block           GTIP-1H2O
_cod_original_cell_volume        729.24
_cod_database_code               4315115
New Polyoxometalate Species Stabilized in Coordination Networks Constructed with the Multinuclear Silver(I) Ethynediide Aggregate C2@Agn (n= 6 and 7)
Xiao-Li Zhao; Thomas C. W. Mak; Inorganic Chemistry 49 (2010) 3676–3678; doi:10.1021/ic901697f

data_4315357
_publ_section_title
;
 New Polyoxometalate Species Stabilized in Coordination Networks
 Constructed with the Multinuclear Silver(I) Ethynediide Aggregate C2@Agn
 (n= 6 and 7)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3676
_journal_page_last               3678
_journal_paper_doi               10.1021/ic901697f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C8 Ag12 O12 V4'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.562(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7620(10)
_cell_length_b                   14.5949(19)
_cell_length_c                   19.827(3)
_cell_volume                     2221.1(5)
_cod_data_source_file            ic901697f_si_002.cif
_cod_data_source_block           compound1
_cod_original_cell_volume        2221.08
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4315357
Oxygen Activation at Mononuclear Nonheme Iron Centers: A Superoxo Perspective
Anusree Mukherjee; Matthew A. Cranswick; Mrinmoy Chakrabarti; Tapan K. Paine; Kiyoshi Fujisawa; Eckard Münck; Lawrence Que; Inorganic Chemistry 49 (2010) 3618–3628; doi:10.1021/ic901891n

data_4315358
_publ_section_title
;
 Oxygen Activation at Mononuclear Nonheme Iron Centers: A Superoxo
 Perspective
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3618
_journal_page_last               3628
_journal_paper_doi               10.1021/ic901891n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C75 H114 B2 Fe2 N12 O6'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.690(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3474(10)
_cell_length_b                   13.0436(11)
_cell_length_c                   26.760(2)
_cell_volume                     3925.2(6)
_cod_data_source_file            ic901891n_si_002.cif
_cod_data_source_block           07264a
_cod_original_cell_volume        3925.15
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4315358
Oxygen Activation at Mononuclear Nonheme Iron Centers: A Superoxo Perspective
Anusree Mukherjee; Matthew A. Cranswick; Mrinmoy Chakrabarti; Tapan K. Paine; Kiyoshi Fujisawa; Eckard Münck; Lawrence Que; Inorganic Chemistry 49 (2010) 3618–3628; doi:10.1021/ic901891n

data_4315359
_publ_section_title
;
 Oxygen Activation at Mononuclear Nonheme Iron Centers: A Superoxo
 Perspective
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3618
_journal_page_last               3628
_journal_paper_doi               10.1021/ic901891n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C34 H50 B Cl6 Fe N6 O4'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.421(3)
_cell_angle_beta                 89.132(3)
_cell_angle_gamma                80.386(3)
_cell_formula_units_Z            2
_cell_length_a                   12.549(3)
_cell_length_b                   13.537(3)
_cell_length_c                   13.733(3)
_cell_volume                     2299.1(9)
_cod_data_source_file            ic901891n_si_003.cif
_cod_data_source_block           07275a
_cod_original_cell_volume        2299.13
_cod_database_code               4315359
Thermal Polymorphism and Decomposition of Y(BH4)3
Dorthe B. Ravnsbaek; Yaroslav Filinchuk; Radovan Černý; Morten B. Ley; Dörthe Haase; Hans J. Jakobsen; Jørgen Skibsted; Torben R. Jensen; Inorganic Chemistry 49 (2010) 3801–3809; doi:10.1021/ic902279k

data_4315371
_publ_section_title
;
 Thermal Polymorphism and Decomposition of Y(BH4)3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3801
_journal_page_last               3809
_journal_paper_doi               10.1021/ic902279k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'B3 H12 Y'
_chemical_formula_sum            'B3 H12 Y'
_chemical_formula_weight         133.44
_chemical_name_systematic        ' ?'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   5.47677(18)
_cell_length_b                   5.47677(18)
_cell_length_c                   5.47677(18)
_cell_measurement_temperature    451
_cell_volume                     164.276(9)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      451
_diffrn_radiation_wavelength     0.9077
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    8.721
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.032502
_pd_meas_2theta_range_max        37.74740
_pd_meas_2theta_range_min        3.71792
_pd_meas_number_of_points        1049
_pd_proc_2theta_range_inc        0.032502
_pd_proc_2theta_range_max        37.6791
_pd_proc_2theta_range_min        3.6496
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.3577
_pd_proc_ls_prof_wR_expected     0.0647
_pd_proc_ls_prof_wR_factor       2.6363
_pd_proc_wavelength              0.907700
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     13
_refine_ls_number_reflns         20
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.6223
_cod_data_source_file            ic902279k_si_002.cif
_cod_data_source_block           Y(BH4)3_HT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315371
_pd_proc_ls_prof_cr_factor       8.4393
_pd_proc_ls_prof_cwr_factor      8.3282
_pd_proc_ls_prof_cwr_expected    0.2044
_pd_proc_ls_prof_chi2            1660.0522
_pd_proc_ls_prof_echi2           1780.6228
Molybdenum Difluoride Dioxide, MoO2F2
Hashem Shorafa; Halil Ficicioglu; Farhad Tamadon; Frank Girgsdies; Konrad Seppelt; Inorganic Chemistry 49 (2010) 4263–4267; doi:10.1021/ic1000864

data_4315470
_publ_section_title
;
 Molybdenum Difluoride Dioxide, MoO2F2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4263
_journal_page_last               4267
_journal_paper_doi               10.1021/ic1000864
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'F2 Mo O2'
_chemical_name_common            Molybdenum_difluoride_dioxide
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.0509(8)
_cell_length_b                   3.8646(1)
_cell_length_c                   13.9514(7)
_cell_volume                     865.41(7)
_cod_data_source_file            ic1000864_si_001_3.cif
_cod_data_source_block           MoO2F2
_cod_original_cell_volume        864.49(23)
_cod_original_formula_sum        'Mo F2 O2'
_cod_database_code               4315470
Framework Contraction in Na-Stuffed Si(cF136)
Matt Beekman; Emmanuel N. Nenghabi; Koushik Biswas; Charles W. Myles; Michael Baitinger; Yuri Grin; George S. Nolas; Inorganic Chemistry 49 (2010) 5338–5340; doi:10.1021/ic1005049

data_4315790
_publ_section_title
;
 Framework Contraction in Na-Stuffed Si(cF136)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5338
_journal_page_last               5340
_journal_paper_doi               10.1021/ic1005049
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Na2.85 Si17'
_chemical_formula_weight         543.02
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2009-12-20T20:10
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-12-20T20:10  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            8
_cell_length_a                   14.71587(20)
_cell_length_b                   14.71587
_cell_length_c                   14.71587
_cell_volume                     3186.82(4)
_computing_structure_refinement  GSAS
_pd_block_id
2009-12-20T20:10|MB541_PUBLISH_phase1|M._Beekman||
_pd_phase_name
'from C:/gsas/MyWork/MB421_NAXSI136_ANISO.EXP'
_refine_ls_goodness_of_fit_all   1.33
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ic1005049_si_002_01.cif
_cod_data_source_block           MB541_PUBLISH_phase_1
_cod_original_cell_volume        3186.83(13)
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_database_code               4315790
_cod_database_fobs_code          4315790
Framework Contraction in Na-Stuffed Si(cF136)
Matt Beekman; Emmanuel N. Nenghabi; Koushik Biswas; Charles W. Myles; Michael Baitinger; Yuri Grin; George S. Nolas; Inorganic Chemistry 49 (2010) 5338–5340; doi:10.1021/ic1005049

data_4315791
_publ_section_title
;
 Framework Contraction in Na-Stuffed Si(cF136)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5338
_journal_page_last               5340
_journal_paper_doi               10.1021/ic1005049
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Na4 Si23'
_chemical_formula_weight         737.94
_chemical_name_systematic        ' ?'
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_audit_author_name               'M. Beekman'
_audit_creation_date             2009-12-20T20:10
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-12-20T20:10  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                   10.1982(5)
_cell_length_b                   10.1982
_cell_length_c                   10.1982
_cell_volume                     1060.65(5)
_computing_structure_refinement  GSAS
_pd_block_id
2009-12-20T20:10|MB541_PUBLISH_phase2|M._Beekman||
_pd_phase_name
'from C:/gsas/MyWork/MB421_NAXSI136_ANISO.EXP'
_refine_ls_goodness_of_fit_all   1.33
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ic1005049_si_002_02.cif
_cod_data_source_block           MB541_PUBLISH_phase_2
_cod_original_cell_volume        1060.64(17)
_cod_database_code               4315791
_cod_database_fobs_code          4315791
Framework Contraction in Na-Stuffed Si(cF136)
Matt Beekman; Emmanuel N. Nenghabi; Koushik Biswas; Charles W. Myles; Michael Baitinger; Yuri Grin; George S. Nolas; Inorganic Chemistry 49 (2010) 5338–5340; doi:10.1021/ic1005049

data_4315792
_publ_section_title
;
 Framework Contraction in Na-Stuffed Si(cF136)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5338
_journal_page_last               5340
_journal_paper_doi               10.1021/ic1005049
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Na4 Si23'
_chemical_formula_weight         737.94
_chemical_name_systematic        ' ?'
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_audit_author_name               'M. Beekman'
_audit_creation_date             2009-12-26T15:38
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-12-26T15:38  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                   10.1959(6)
_cell_length_b                   10.1959
_cell_length_c                   10.1959
_cell_volume                     1059.93(6)
_computing_structure_refinement  GSAS
_pd_block_id
2009-12-26T15:38|MB514_PUBLISH_phase2|M._Beekman||
_pd_phase_name                   'from C:/gsas/MyWork/MB541_PUBLISH.EXP'
_refine_ls_goodness_of_fit_all   1.31
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ic1005049_si_002_04.cif
_cod_data_source_block           MB514_PUBLISH_phase_2
_cod_original_cell_volume        1059.94(19)
_cod_database_code               4315792
_cod_database_fobs_code          4315792
Framework Contraction in Na-Stuffed Si(cF136)
Matt Beekman; Emmanuel N. Nenghabi; Koushik Biswas; Charles W. Myles; Michael Baitinger; Yuri Grin; George S. Nolas; Inorganic Chemistry 49 (2010) 5338–5340; doi:10.1021/ic1005049

data_4315793
_publ_section_title
;
 Framework Contraction in Na-Stuffed Si(cF136)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5338
_journal_page_last               5340
_journal_paper_doi               10.1021/ic1005049
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Na4 Si23'
_chemical_formula_weight         737.94
_chemical_name_systematic        ' ?'
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_audit_author_name               'M. Beekman'
_audit_creation_date             2009-12-26T17:53
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-12-26T17:53  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                   10.2015(7)
_cell_length_b                   10.2015
_cell_length_c                   10.2015
_cell_volume                     1061.68(7)
_computing_structure_refinement  GSAS
_pd_block_id
2009-12-26T17:53|MB421_PUBLISH_phase2|M._Beekman||
_pd_phase_name                   'from C:/gsas/MyWork/MB514_PUBLISH.EXP'
_refine_ls_goodness_of_fit_all   1.27
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ic1005049_si_002_06.cif
_cod_data_source_block           MB421_PUBLISH_phase_2
_cod_original_cell_volume        1061.67(20)
_cod_database_code               4315793
_cod_database_fobs_code          4315793
Framework Contraction in Na-Stuffed Si(cF136)
Matt Beekman; Emmanuel N. Nenghabi; Koushik Biswas; Charles W. Myles; Michael Baitinger; Yuri Grin; George S. Nolas; Inorganic Chemistry 49 (2010) 5338–5340; doi:10.1021/ic1005049

data_4315794
_publ_section_title
;
 Framework Contraction in Na-Stuffed Si(cF136)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5338
_journal_page_last               5340
_journal_paper_doi               10.1021/ic1005049
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Na0.4 Si17'
_chemical_formula_weight         486.77
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_author_name               'M. Beekman'
_audit_creation_date             2009-12-27T16:11
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-12-27T16:11  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            8
_cell_length_a                   14.64605(25)
_cell_length_b                   14.64605
_cell_length_c                   14.64605
_cell_volume                     3141.68(5)
_computing_structure_refinement  GSAS
_pd_block_id
2009-12-27T16:11|NA3SI136_PUBLISH_phase1|M._Beekman||
_pd_phase_name                   'from C:/gsas/MyWork/MB446_PUBLISH.EXP'
_refine_ls_goodness_of_fit_all   1.21
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ic1005049_si_002_21.cif
_cod_data_source_block           NA3SI136_PUBLISH_phase_1
_cod_original_cell_volume        3141.68(16)
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Na0.40 Si17'
_cod_database_code               4315794
_cod_database_fobs_code          4315794
Framework Contraction in Na-Stuffed Si(cF136)
Matt Beekman; Emmanuel N. Nenghabi; Koushik Biswas; Charles W. Myles; Michael Baitinger; Yuri Grin; George S. Nolas; Inorganic Chemistry 49 (2010) 5338–5340; doi:10.1021/ic1005049

data_4315795
_publ_section_title
;
 Framework Contraction in Na-Stuffed Si(cF136)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5338
_journal_page_last               5340
_journal_paper_doi               10.1021/ic1005049
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Na4 Si23'
_chemical_formula_weight         737.94
_chemical_name_systematic        ' ?'
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_audit_author_name               'M. Beekman'
_audit_creation_date             2009-12-27T17:12
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-12-27T17:12  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                   10.1891(10)
_cell_length_b                   10.1891
_cell_length_c                   10.1891
_cell_volume                     1057.81(10)
_computing_structure_refinement  GSAS
_pd_block_id
2009-12-27T17:12|MB566_PUBLISH_phase2|M._Beekman||
_pd_phase_name
'from C:/gsas/MyWork/MB566_NAXSI136_ANISO.EXP'
_refine_ls_goodness_of_fit_all   1.37
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ic1005049_si_002_24.cif
_cod_data_source_block           MB566_PUBLISH_phase_2
_cod_original_cell_volume        1057.81(31)
_cod_database_code               4315795
_cod_database_fobs_code          4315795