LMucko/crystallography-open-database huggingface dataset:
Synthesis and Characterization of Zirconogermanates
Jacques Plévert; Rebeca Sanchez-Smith; Travis M. Gentz; Hailian Li; Thomas L. Groy; Omar M. Yaghi; Michael O'Keeffe; Inorganic Chemistry 42 (2003) 5954–5959; doi:10.1021/ic034298g

data_4314231
_publ_contact_author_address
;
Jacques Plevert
Department of Chemistry & Biochemistry
Physical Sciences D-121
Arizona State University
Tempe, AZ 85287-1604  
USA
;
_publ_contact_author_email       JPlevert@asu.edu
_publ_contact_author_name        'Jacques Plevert'
_publ_section_title
;
 Synthesis and Characterization of Zirconogermanates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5954
_journal_page_last               5959
_journal_paper_doi               10.1021/ic034298g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C2 Ge3 N2 O9 Zr'
_chemical_formula_weight         505.02
_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                90.0
_cell_angle_beta                 104.7932(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   13.76106(29)
_cell_length_b                   7.72942(17)
_cell_length_c                   11.23313(25)
_cell_volume                     1155.21(4)
_cod_data_source_file            ic034298gsi20030318_100311_4.cif
_cod_data_source_block           ASU-26
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 (88 times).

'_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 (84
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314231
Synthesis and Characterization of Zirconogermanates
Jacques Plévert; Rebeca Sanchez-Smith; Travis M. Gentz; Hailian Li; Thomas L. Groy; Omar M. Yaghi; Michael O'Keeffe; Inorganic Chemistry 42 (2003) 5954–5959; doi:10.1021/ic034298g

data_4314232
_publ_contact_author_address
;
Jacques Plevert
Department of Chemistry & Biochemistry
Physical Sciences D-121
Arizona State University
Tempe, AZ 85287-1604  
USA
;
_publ_contact_author_email       JPlevert@asu.edu
_publ_contact_author_name        'Jacques Plevert'
_publ_section_title
;
 Synthesis and Characterization of Zirconogermanates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5954
_journal_page_last               5959
_journal_paper_doi               10.1021/ic034298g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Ge3 K2 O10 Zr'
_chemical_formula_weight         547.18
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.6432(6)
_cell_length_b                   7.42556(28)
_cell_length_c                   10.3973(4)
_cell_volume                     1053.33(7)
_cod_data_source_file            ic034298gsi20030318_100311_5.cif
_cod_data_source_block           K2ZrGe3O9.H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 (42 times).

'_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 (40
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1053.33(8)
_cod_database_code               4314232
A new iron oxyselenide Ce2O2FeSe2: synthesis and characterisation
Emma McCabe; David Free; John Evans; Chem.Commun. 47 (2011) 1261–; doi:10.1039/c0cc03477k

data_7105870
_publ_section_title
;
 A new iron oxyselenide Ce2O2FeSe2: synthesis and characterisation
;
_journal_name_full               Chem.Commun.
_journal_page_first              1261
_journal_paper_doi               10.1039/c0cc03477k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'Ce2 Fe O2 Se2'
_chemical_formula_weight         525.987
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   5.679836(31)
_cell_length_b                   11.411299(69)
_cell_length_c                   34.57185(21)
_cell_measurement_temperature    12
_cell_volume                     2240.75(2)
_diffrn_ambient_temperature      12
_cod_data_source_file            C0CC03477K.TXT
_cod_data_source_block           Ce2O2FeSe2_12K
_cod_original_cell_volume        2240.750(23)
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        Ce2O2FeSe2
_cod_database_code               7105870
A new iron oxyselenide Ce2O2FeSe2: synthesis and characterisation
Emma McCabe; David Free; John Evans; Chem.Commun. 47 (2011) 1261–; doi:10.1039/c0cc03477k

data_7105871
_publ_section_title
;
 A new iron oxyselenide Ce2O2FeSe2: synthesis and characterisation
;
_journal_name_full               Chem.Commun.
_journal_page_first              1261
_journal_paper_doi               10.1039/c0cc03477k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'Ce2 Fe O2 Se2'
_chemical_formula_weight         525.987
_space_group_IT_number           72
_symmetry_space_group_name_Hall  '-I 2a 2'
_symmetry_space_group_name_H-M   'I m c b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.700400(26)
_cell_length_b                   5.719460(26)
_cell_length_c                   17.313420(87)
_cell_measurement_temperature    295
_cell_volume                     564.473(5)
_diffrn_ambient_temperature      295
_cod_data_source_file            C0CC03477K.TXT
_cod_data_source_block           Ce2O2FeSe2_295K
_cod_original_cell_volume        564.4731(46)
_cod_original_sg_symbol_H-M      Imcb
_cod_original_formula_sum        Ce2O2FeSe2
_cod_database_code               7105871
A three-dimensional microporous metal-organic framework with large hydrogen sorption hysteresis
Di-Chang Zhong; Wei-Xiong Zhang; Feng-Lei Cao; Long Jiang; Tong-Bu Lu; Chem.Commun. 47 (2011) 1204–; doi:10.1039/c0cc03506h

data_7105873
_publ_section_title
;
 A three-dimensional microporous metal-organic framework with large
 hydrogen sorption hysteresis
;
_journal_name_full               Chem.Commun.
_journal_page_first              1204
_journal_paper_doi               10.1039/c0cc03506h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C4 H4 Cd2 N8 O6'
_chemical_formula_weight         484.95
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             2010-10-26
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.8184
_cell_length_b                   8.3244
_cell_length_c                   11.9153
_cell_volume                     1172.240
_cod_data_source_file            C0CC03506H.TXT
_cod_data_source_block           Pna21_from_1_ori_moving_rot_min(2)
_cod_original_sg_symbol_H-M      PNA21
_cod_database_code               7105873
Cation Coordination Control of Anionic Group Alignment to Maximize SHG Effects in the BaMBO3F (M = Zn, Mg) Series
Ru Kang Li; Peng Chen; Inorganic Chemistry 49 (2010) 1561–1565; doi:10.1021/ic901698b

data_4314760
_publ_contact_author_address
;
Beijing Center for Crystal Research and Development, 
Technical Institute of Physics and Chemistry, 
Chinese Academy of Sciences, Beijing 100190, China
;
_publ_contact_author_email       rkli@mail.ipc.ac.cn
_publ_contact_author_fax         '0086 10 82543709'
_publ_contact_author_name        'Professor Rukang Li'
_publ_contact_author_phone       '0086 10 82543711'
_publ_section_title
;
 Cation Coordination Control of Anionic Group Alignment to Maximize SHG
 Effects in the BaMBO3F (M = Zn, Mg) Series
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1561
_journal_page_last               1565
_journal_paper_doi               10.1021/ic901698b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Ba Zn B O3 F'
_chemical_formula_sum            'B Ba F O3 Zn'
_chemical_formula_weight         280.53
_chemical_name_common            BaZnBO3F
_chemical_name_systematic
; 
Barium Zinc Fluoroborate
;
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_audit_author_name               'R.K. Li'
_audit_creation_date             2009-07-16T18:01
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-07-16T18:01  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   5.06579(7)
_cell_length_b                   5.06579(7)
_cell_length_c                   4.27999(7)
_cell_volume                     95.119(2)
_exptl_crystal_density_diffrn    4.897
_pd_block_id                     2009-07-16T18:01|BZBFR246|bzbf|Overall
_pd_phase_name                   'BZBF P-6'
_cod_data_source_file            ic901698b_si_001_2.cif
_cod_data_source_block           BZBFR246_phase_1
_cod_original_cell_volume        95.1190(24)
_cod_database_code               4314760
First-Principles Bottom-Up Study of 1D to 3D Magnetic Transformation in the Copper Pyrazine Dinitrate S=1/2 Antiferromagnetic Crystal
J. Jornet-Somoza; M. Deumal; M. A. Robb; C. P. Landee; M. M. Turnbull; R. Feyerherm; J. J. Novoa; Inorganic Chemistry 49 (2010) 1750–1760; doi:10.1021/ic902139h

data_4314828
_publ_section_title
;
 First-Principles Bottom-Up Study of 1D to 3D Magnetic Transformation in
 the Copper Pyrazine Dinitrate S=1/2 Antiferromagnetic Crystal
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1750
_journal_page_last               1760
_journal_paper_doi               10.1021/ic902139h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C4 H4 Cu N4 O6'
_space_group_IT_number           53
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      53
_symmetry_space_group_name_Hall  '-P 2ac 2'
_symmetry_space_group_name_H-M   'P m n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.69166(12)
_cell_length_b                   5.10538(8)
_cell_length_c                   11.60022(18)
_cell_volume                     396.304(11)
_cod_data_source_file            ic902139h_si_002.cif
_cod_data_source_block           CuPz(NO3)2_at_2K_Pmna
_cod_original_cell_volume        396.304
_cod_database_code               4314828
Structures and Phase Transitions in (MoO2)2P2O7
Sarah E. Lister; Anne Soleilhavoup; Ray L. Withers; Paul Hodgkinson; John S. O. Evans; Inorganic Chemistry 49 (2010) 2290–2301; doi:10.1021/ic902166j

data_4315008
_publ_section_title
;
 Structures and Phase Transitions in (MoO2)2P2O7
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2290
_journal_page_last               2301
_journal_paper_doi               10.1021/ic902166j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Mo8 O44 P8'
_chemical_formula_sum            'Mo8 O44 P8'
_chemical_formula_weight         1719.28
_chemical_name_common            alpha_(MoO2)2P2O7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.2009(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8161(3)
_cell_length_b                   10.3672(1)
_cell_length_c                   17.8089(3)
_cell_measurement_temperature    250
_cell_volume                     3289.34(8)
_diffrn_ambient_temperature      250
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.35285
_refine_ls_R_factor_all          0.0385
_cod_data_source_file            ic902166j_si_002_1.cif
_cod_data_source_block           block
_cod_database_code               4315008
Structures and Phase Transitions in (MoO2)2P2O7
Sarah E. Lister; Anne Soleilhavoup; Ray L. Withers; Paul Hodgkinson; John S. O. Evans; Inorganic Chemistry 49 (2010) 2290–2301; doi:10.1021/ic902166j

data_4315009
_publ_section_title
;
 Structures and Phase Transitions in (MoO2)2P2O7
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2290
_journal_page_last               2301
_journal_paper_doi               10.1021/ic902166j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Mo2 O11 P2'
_chemical_formula_sum            'Mo2 O11 P2'
_chemical_formula_weight         429.82
_chemical_name_common            gamma_(MoO2)2P2O7
_space_group_IT_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                   12.6577(1)
_cell_length_b                   6.3095(1)
_cell_length_c                   10.4161(1)
_cell_measurement_temperature    423
_cell_volume                     831.869(17)
_diffrn_ambient_temperature      423
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.35285
_refine_ls_R_factor_all          0.0778
_cod_data_source_file            ic902166j_si_002_2.cif
_cod_data_source_block           block
_cod_original_cell_volume        831.87(2)
_cod_database_code               4315009
Novel Layered Hybrid Fluoroaluminate in the Composition Space Diagram of the Al(OH)3-HguaCl-HFaq-EtOH System
Karim Adil; Armel Le Bail; Marc Leblanc; Vincent Maisonneuve; Inorganic Chemistry 49 (2010) 2392–2397; doi:10.1021/ic9022882

data_4315044
_publ_section_title
;
 Novel Layered Hybrid Fluoroaluminate in the Composition Space Diagram of
 the Al(OH)3-HguaCl-HFaq-EtOH System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2392
_journal_page_last               2397
_journal_paper_doi               10.1021/ic9022882
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C2 H12 Al5 F17 N6'
_chemical_formula_weight         578.05
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   22.609(1)
_cell_length_b                   9.638(1)
_cell_length_c                   3.593(1)
_cell_measurement_temperature    293
_cell_volume                     782.9(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_type           X-ray
_diffrn_source_target            Cu
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        90.00000
_pd_meas_2theta_range_min        3.00000
_pd_meas_number_of_points        4351
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        89.9610
_pd_proc_2theta_range_min        2.9610
_pd_proc_ls_prof_R_factor        5.8645
_pd_proc_ls_prof_wR_expected     3.2004
_pd_proc_ls_prof_wR_factor       7.6407
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     82
_refine_ls_number_reflns         491
_refine_ls_number_restraints     4
_refine_ls_R_I_factor            3.3676
_cod_data_source_file            ic9022882_si_002.cif
_cod_data_source_block           AL5F17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_original_cell_volume        783.0(1)
_cod_database_code               4315044
_pd_proc_ls_prof_cr_factor       12.1652
_pd_proc_ls_prof_cwr_factor      13.1322
_pd_proc_ls_prof_cwr_expected    5.5006
_pd_proc_ls_prof_chi2            5.6997
_pd_proc_ls_prof_echi2           5.7806
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_4315113
_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         'H2 O15 P4 Ti2'
_chemical_formula_sum            'H2 O15 P4 Ti2'
_chemical_formula_weight         451.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2008-10-26
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.5900
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   16.2710
_cell_length_b                   6.3190
_cell_length_c                   5.1220
_cell_volume                     526.598
_cod_data_source_file            ic901254j_si_002.cif
_cod_data_source_block           laminar
_cod_original_cell_volume        526.60
_cod_database_code               4315113
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_4315114
_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, 2(O)'
_chemical_formula_sum            'O10 P2 Ti'
_chemical_formula_weight         269.81
_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             2008-07-13T18:15
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.569(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.18114(20)
_cell_length_b                   6.34786(19)
_cell_length_c                   23.7254(18)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      60.0
_cell_measurement_theta_min      2.4
_cell_volume                     761.61(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.82626(6)
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528.0
_refine_ls_goodness_of_fit_all   1.28
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_restraints     51
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_reflns_number_total             1554
_cod_data_source_file            ic901254j_si_003.cif
_cod_data_source_block           GTIP-doble_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 (66 times).

'_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 (64
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315114
_exptl_absorpt_factor_mur        2.581