LMucko/crystallography-open-database huggingface dataset:
Role of the Hydroxyl-Water Hydrogen-Bond Network in Structural Transitions and Selectivity toward Cesium in Cs0.38(D1.08H0.54)SiTi2O7.(D0.86H0.14)2O Crystalline Silicotitanate
Aaron J. Celestian; John B. Parise; Ronald I. Smith; Brian H. Toby; Abraham Clearfield; Inorganic Chemistry 46 (2007) 1081–1089; doi:10.1021/ic0611387

data_4306902
_publ_contact_author_address
; 
Stony Brook University
Earth and Space Sciences
Dept. of Geosciences
;
_publ_contact_author_email       acelesti@ic.sunysb.edu
_publ_contact_author_name        'Aaron Celestian'
_publ_contact_author_phone       631-632-1924
_publ_section_title
;
Role of the Hydroxyl-Water Hydrogen-Bond Network in Structural
Transitions and Selectivity toward Cesium in
Cs0.38(D1.08H0.54)SiTi2O7.(D0.86H0.14)2O Crystalline Silicotitanate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1081
_journal_page_last               1089
_journal_paper_doi               10.1021/ic0611387
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'D4.52 H0.48 O8.5 Si Ti2'
_chemical_formula_weight         269.46
_chemical_name_systematic        ' ?'
_space_group_IT_number           135
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_audit_author_name               'aaron celestian'
_audit_creation_date             2006-03-15T20:15
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-03-15T20:15  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                   11.07041(31)
_cell_length_b                   11.07041
_cell_length_c                   11.8917(5)
_cell_volume                     1457.38(7)
_computing_structure_refinement  GSAS
_pd_block_id                     2006-03-15T20:15|DCST_12_phase1|celestian||
_pd_phase_name                   DCST
_pd_proc_ls_prof_R_factor        0.0109
_pd_proc_ls_prof_wR_factor       0.0099
_refine_ls_goodness_of_fit_all   2.01
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.12
_refine_ls_shift/su_mean         0.05
_cod_data_source_file            ic0611387si20061030_021833_2.cif
_cod_data_source_block           DCST_12_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (58
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (71 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1457.38(5)
_cod_original_formula_sum        'D4.52 H0.48 O8.50 Si Ti2'
_cod_database_code               4306902
Phase Transition in Tl2TeO3: Influence and Origin of the Thallium Lone Pair Distortion
Franziska Rieger; Anja-Verena Mudring; Inorganic Chemistry 46 (2007) 446–452; doi:10.1021/ic061273j

data_4306939
_publ_section_title
;
Phase Transition in Tl2TeO3: Influence and Origin of the Thallium Lone
Pair Distortion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              446
_journal_page_last               452
_journal_paper_doi               10.1021/ic061273j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_structural     'Tl2 (Te O3)'
_chemical_formula_sum            'O3 Te Tl2'
_chemical_name_systematic        'Dithallium Tellurate(IV)'
_space_group_IT_number           50
_symmetry_Int_Tables_number      50
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_audit_creation_date             1980/12/31
_audit_update_record             2003/04/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   16.60(1)
_cell_length_b                   11.078(6)
_cell_length_c                   5.238(3)
_cell_volume                     963.2(10)
_refine_ls_R_factor_all          0.039
_cod_data_source_file            ic061273jsi20060710_103927_1.cif
_cod_data_source_block           200965-ICSD
_cod_original_cell_volume        963.24
_cod_original_sg_symbol_H-M      'P b a n'
_cod_original_formula_sum        'O3 Te1 Tl2'
_cod_database_code               4306939
Phase Transition in Tl2TeO3: Influence and Origin of the Thallium Lone Pair Distortion
Franziska Rieger; Anja-Verena Mudring; Inorganic Chemistry 46 (2007) 446–452; doi:10.1021/ic061273j

data_4306940
_publ_section_title
;
Phase Transition in Tl2TeO3: Influence and Origin of the Thallium Lone
Pair Distortion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              446
_journal_page_last               452
_journal_paper_doi               10.1021/ic061273j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_structural     'Tl2 (Te O3)'
_chemical_formula_sum            'O3 Te Tl2'
_chemical_name_systematic        'Dithallium(I) Tellurate(IV)'
_space_group_IT_number           50
_symmetry_Int_Tables_number      50
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_audit_creation_date             1999/11/30
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   16.600(10)
_cell_length_b                   11.078(6)
_cell_length_c                   5.238(1)
_cell_volume                     963.2(8)
_refine_ls_R_factor_all          0.1087
_cod_data_source_file            ic061273jsi20060710_103927_2.cif
_cod_data_source_block           409430-ICSD
_cod_original_cell_volume        963.24
_cod_original_sg_symbol_H-M      'P b a n'
_cod_original_formula_sum        'O3 Te1 Tl2'
_cod_database_code               4306940
Atomic Distributions in the γ-Brass Structure of the Cu-Zn System: A Structural and Theoretical Study
Olivier Gourdon; Delphine Gout; Darrick J. Williams; Thomas Proffen; Sara Hobbs; Gordon J. Miller; Inorganic Chemistry 46 (2007) 251–260; doi:10.1021/ic0616380

data_4307124
_publ_section_title
;
Atomic Distributions in the \g-Brass Structure of the Cu-Zn System: A
Structural and Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              251
_journal_page_last               260
_journal_paper_doi               10.1021/ic0616380
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Cu5.59 Zn7.41'
_chemical_formula_weight         839.69
_space_group_IT_number           217
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_audit_creation_date             06-08-29
_audit_update_record             06-08-29
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.8565(4)
_cell_length_b                   8.8565(4)
_cell_length_c                   8.8565(4)
_cell_volume                     694.68(5)
_cod_data_source_file            ic0616380si20060830_121002.cif
_cod_data_source_block           Structure_Cu5.59Zn7.41
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-02-14

 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atoms.

 Antanas Vaitkus,
 2017-02-14
;
_cod_original_sg_symbol_Hall     I_-4_2_3
_cod_original_formula_sum        Cu5.59Zn7.41
_cod_database_code               4307124
Atomic Distributions in the γ-Brass Structure of the Cu-Zn System: A Structural and Theoretical Study
Olivier Gourdon; Delphine Gout; Darrick J. Williams; Thomas Proffen; Sara Hobbs; Gordon J. Miller; Inorganic Chemistry 46 (2007) 251–260; doi:10.1021/ic0616380

data_4307125
_publ_section_title
;
Atomic Distributions in the \g-Brass Structure of the Cu-Zn System: A
Structural and Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              251
_journal_page_last               260
_journal_paper_doi               10.1021/ic0616380
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Cu5.31 Zn7.69'
_chemical_formula_weight         840.20
_space_group_IT_number           217
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_audit_creation_date             06-08-29
_audit_update_record             06-08-29
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.8601(5)
_cell_length_b                   8.8601(5)
_cell_length_c                   8.8601(5)
_cell_volume                     695.53(7)
_cod_data_source_file            ic0616380si20060830_121021.cif
_cod_data_source_block           Structure_Cu5.31Zn7.69
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-02-14

 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atoms.

 Antanas Vaitkus,
 2017-02-14
;
_cod_original_sg_symbol_Hall     I_-4_2_3
_cod_original_formula_sum        Cu5.31Zn7.69
_cod_database_code               4307125
Atomic Distributions in the γ-Brass Structure of the Cu-Zn System: A Structural and Theoretical Study
Olivier Gourdon; Delphine Gout; Darrick J. Williams; Thomas Proffen; Sara Hobbs; Gordon J. Miller; Inorganic Chemistry 46 (2007) 251–260; doi:10.1021/ic0616380

data_4307126
_publ_section_title
;
Atomic Distributions in the \g-Brass Structure of the Cu-Zn System: A
Structural and Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              251
_journal_page_last               260
_journal_paper_doi               10.1021/ic0616380
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Cu5 Zn8'
_chemical_formula_weight         840.77
_space_group_IT_number           217
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_audit_creation_date             06-08-29
_audit_update_record             06-08-29
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.8664(3)
_cell_length_b                   8.8664(3)
_cell_length_c                   8.8664(3)
_cell_volume                     697.01(4)
_cod_data_source_file            ic0616380si20060830_121704.cif
_cod_data_source_block           Structure_Cu5.00Zn8.00
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-02-14

 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atoms.

 Antanas Vaitkus,
 2017-02-14
;
_cod_original_sg_symbol_Hall     I_-4_2_3
_cod_original_formula_sum        Cu5.00Zn8.00
_cod_database_code               4307126
Atomic Distributions in the γ-Brass Structure of the Cu-Zn System: A Structural and Theoretical Study
Olivier Gourdon; Delphine Gout; Darrick J. Williams; Thomas Proffen; Sara Hobbs; Gordon J. Miller; Inorganic Chemistry 46 (2007) 251–260; doi:10.1021/ic0616380

data_4307127
_publ_section_title
;
Atomic Distributions in the \g-Brass Structure of the Cu-Zn System: A
Structural and Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              251
_journal_page_last               260
_journal_paper_doi               10.1021/ic0616380
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Cu4.56 Zn8.44'
_chemical_formula_weight         841.58
_space_group_IT_number           217
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_audit_creation_date             06-08-29
_audit_update_record             06-08-29
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.8744(4)
_cell_length_b                   8.8744(4)
_cell_length_c                   8.8744(4)
_cell_volume                     698.90(5)
_cod_data_source_file            ic0616380si20060830_121721.cif
_cod_data_source_block           Structure_Cu4.56Zn8.44
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-02-14

 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atoms.

 Antanas Vaitkus,
 2017-02-14
;
_cod_original_sg_symbol_Hall     I_-4_2_3
_cod_original_formula_sum        Cu4.56Zn8.44
_cod_database_code               4307127
Atomic Distributions in the γ-Brass Structure of the Cu-Zn System: A Structural and Theoretical Study
Olivier Gourdon; Delphine Gout; Darrick J. Williams; Thomas Proffen; Sara Hobbs; Gordon J. Miller; Inorganic Chemistry 46 (2007) 251–260; doi:10.1021/ic0616380

data_4307128
_publ_section_title
;
Atomic Distributions in the \g-Brass Structure of the Cu-Zn System: A
Structural and Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              251
_journal_page_last               260
_journal_paper_doi               10.1021/ic0616380
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Cu4.21 Zn8.79'
_chemical_formula_weight         842.22
_space_group_IT_number           217
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_audit_creation_date             06-08-29
_audit_update_record             06-08-29
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.8829(7)
_cell_length_b                   8.8829(7)
_cell_length_c                   8.8829(7)
_cell_volume                     700.91(10)
_cod_data_source_file            ic0616380si20060830_122122.cif
_cod_data_source_block           Structure_Cu4.21Zn8.79
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-02-14

 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atoms.

 Antanas Vaitkus,
 2017-02-14
;
_cod_original_sg_symbol_Hall     I_-4_2_3
_cod_original_formula_sum        Cu4.21Zn8.79
_cod_database_code               4307128
Double-Bridge Bonding of Aluminium and Hydrogen in the Crystal Structure of γ-AlH3
Volodymyr A. Yartys; Roman V. Denys; Jan Petter Maehlen; Christoph Frommen; Maximilian Fichtner; Boris M. Bulychev; Hermann Emerich; Inorganic Chemistry 46 (2007) 1051–1055; doi:10.1021/ic0617487

data_4307206
_publ_contact_author_address
'Institute for Energy Technology, P.O. Box 40, Kjeller, NO 2027, NORWAY'
_publ_contact_author_email       Volodymyr.Yartys@ife.no
_publ_contact_author_fax         '+47 63 81 29 05'
_publ_contact_author_name        'Volodymyr Yartys'
_publ_contact_author_phone       '+47 63 81 64 53'
_publ_section_title
;
Double-Bridge Bonding of Aluminium and Hydrogen in the Crystal Structure of
\g-AlH3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1051
_journal_page_last               1055
_journal_paper_doi               10.1021/ic0617487
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'Al H3'
_chemical_formula_structural     'Al H3'
_chemical_formula_sum            'Al H3'
_chemical_formula_weight         30.01
_chemical_name_common            'Gamma Aluminium Hydride'
_chemical_name_systematic        Alane
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            6
_cell_length_a                   5.38062(11)
_cell_length_b                   7.35553(15)
_cell_length_c                   5.77509(5)
_cell_measurement_temperature    293
_cell_volume                     228.563(7)
_computing_structure_refinement  GSAS
_pd_block_id
2006-09-13T19:59|ALH3-GAMMA_phase1|Volodymyr_Yartys||
_pd_char_colour                  White
_pd_phase_name                   AlH3-gamma
_refine_ls_goodness_of_fit_all   1.44
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_restraints     11
_refine_ls_shift/su_max          0.29
_refine_ls_shift/su_mean         0.05
_cod_data_source_file            ic0617487si20060914_112629.cif
_cod_data_source_block           ALH3-GAMMA_phase_1
_cod_original_cell_volume        228.562(6)
_cod_database_code               4307206
Crystal Structure and Chemical Bonding of the High-Temperature Phase of AgN3
Carsten L. Schmidt; Robert Dinnebier; Ulrich Wedig; Martin Jansen; Inorganic Chemistry 46 (2007) 907–916; doi:10.1021/ic061963n

data_4307489
_publ_contact_author_address
; Max-Planck-Institut fuer Festkoerperforschung
Heisenbergstr. 1
D-70569 Stuttgart
Germany
;
_publ_contact_author_email       M.Jansen@fkf.mpg.de
_publ_contact_author_fax         '(0711) 6891502'
_publ_contact_author_name        'Prof. Dr. M. Jansen'
_publ_section_title
;
Crystal Structure and Chemical Bonding of the High-Temperature Phase of AgN3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              907
_journal_page_last               916
_journal_paper_doi               10.1021/ic061963n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_analytical     AgN3
_chemical_formula_structural     AgN3
_chemical_formula_sum            'Ag N3'
_chemical_formula_weight         149.89
_chemical_name_common            'silver azide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_author_name               AgN3HT
_audit_creation_date             2006-10-12T14:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-10-12T14:43  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 114.1924(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.07557(16)
_cell_length_b                   6.16629(16)
_cell_length_c                   6.57290(21)
_cell_volume                     224.619(11)
_computing_structure_refinement  GSAS
_pd_block_id                     2006-10-12T14:43|TEST_1|AgN3HT|Overall
_refine_ls_goodness_of_fit_all   1.05
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_restraints     3
_refine_ls_shift/su_max          2.82
_refine_ls_shift/su_mean         0.47
_cod_data_source_file            ic061963nsi20061013_085253.cif
_cod_data_source_block           TEST_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307489
Self-assembly of a High-Nuclearity Chloride-Centered Copper(II) Cluster. Structure and Magnetic Properties of [Au(PPh3)2][trans-Cu6(μ-OH)6{μ-(3,5-CF3)2pz}6Cl]
Ahmed A. Mohamed; Alfredo Burini; Rossana Galassi; Daniele Paglialunga; José-Ramón Galán-Mascarós; Kim R. Dunbar; John P. Fackler; Inorganic Chemistry 46 (2007) 2348–2349; doi:10.1021/ic062299d

data_4307811
_publ_section_title
;
Self-assembly of a High-Nuclearity Chloride-Centered Copper(II) Cluster.
Structure and Magnetic Properties of
[Au(PPh3)2][trans-Cu6(\m-OH)6{\m-(3,5-CF3)2pz}6Cl]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2348
_journal_page_last               2349
_journal_paper_doi               10.1021/ic062299d
_journal_volume                  46
_journal_year                    2007
_space_group_IT_number           15
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6100(10)
_cell_angle_gamma                90.00
_cell_length_a                   15.6725(11)
_cell_length_b                   20.2095(11)
_cell_length_c                   27.9054(17)
_cell_volume                     8810.0(9)
_cod_data_source_file            ic062299dsi20070213_010009.cif
_cod_data_source_block           blue
_cod_original_cell_volume        8809.98
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4307811