LMucko/crystallography-open-database huggingface dataset:
Investigation of the Energetic Performance of Pure Silica ITQ-4 (IFR) Zeolite under High Pressure Water Intrusion
Saada, Mohamed Ali; Rigolet, Séverinne; Paillaud, Jean-Louis; Bats, Nicolas; Soulard, Michel; Patarin, Joël; The Journal of Physical Chemistry C 114 (2010) 11650–; doi:10.1021/jp102663f

data_1502690
_publ_section_title
;
 Investigation of the Energetic Performance of Pure Silica ITQ-4 (IFR)
 Zeolite under High Pressure Water Intrusion
;
_journal_issue                   26
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              11650
_journal_paper_doi               10.1021/jp102663f
_journal_volume                  114
_journal_year                    2010
_chemical_formula_sum            'O2.06 Si'
_chemical_formula_weight         61.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.6156(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            32
_cell_length_a                   18.63860(10)
_cell_length_b                   13.49476(6)
_cell_length_c                   7.63047(4)
_cell_volume                     1879.937(17)
_pd_block_id
;
;
_pd_phase_name                   'pure silica ITQ-4'
_cod_data_source_file            jp102663f_si_001.cif
_cod_data_source_block           IFRCALC_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26 (54
times).

'_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 2.4.2 from 2011-04-26 (34 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1879.937(12)
_cod_database_code               1502690
Investigation of the Energetic Performance of Pure Silica ITQ-4 (IFR) Zeolite under High Pressure Water Intrusion
Saada, Mohamed Ali; Rigolet, Séverinne; Paillaud, Jean-Louis; Bats, Nicolas; Soulard, Michel; Patarin, Joël; The Journal of Physical Chemistry C 114 (2010) 11650–; doi:10.1021/jp102663f

data_1502691
_publ_section_title
;
 Investigation of the Energetic Performance of Pure Silica ITQ-4 (IFR)
 Zeolite under High Pressure Water Intrusion
;
_journal_issue                   26
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              11650
_journal_paper_doi               10.1021/jp102663f
_journal_volume                  114
_journal_year                    2010
_chemical_formula_sum            'O2.27 Si'
_chemical_formula_weight         64.45
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.4247(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            32
_cell_length_a                   18.60462(23)
_cell_length_b                   13.49472(12)
_cell_length_c                   7.60745(10)
_cell_volume                     1872.11(4)
_pd_block_id                     2010-03-23T13:25|IFRINTR3_phase1|pAILLAU||
_pd_phase_name                   'IFR calcinee'
_cod_data_source_file            jp102663f_si_002.cif
_cod_data_source_block           IFRINTR3_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26 (50
times).

'_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 2.4.2 from 2011-04-26 (39 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1872.115(27)
_cod_database_code               1502691
Mullite-derivative Bi(2)Mn(x)Al(7-x)O(14) (xσim 1): structure determination by powder X-ray diffraction from a multi-phase sample.
Yang, Tao; Petricek, Vaclav; Wan, Wei; Wei, Zidong; Sun, Junliang; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2884–2889; doi:10.1039/c2dt11855f

data_7018192
_publ_section_title
;
 Mullite-derivative Bi(2)Mn(x)Al(7-x)O(14) (x\sim 1): structure
 determination by powder X-ray diffraction from a multi-phase sample.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2884
_journal_page_last               2889
_journal_paper_doi               10.1039/c2dt11855f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         Al11.82Bi4Mn2.18O28
_chemical_formula_sum            'Al11.82 Bi4 Mn2.18 O28'
_chemical_formula_weight         1722.48
_chemical_name_common            Bi2MnAl6O14
_chemical_name_systematic        ' Bi2MnAl6O14'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.603340(70)
_cell_length_b                   8.210910(73)
_cell_length_c                   8.539050(74)
_cell_measurement_temperature    293
_cell_volume                     533.096(8)
_computing_structure_refinement  TOPAS
_computing_structure_solution    superflip
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'X'Pert PRO'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           CuK\a1
_diffrn_radiation_wavelength     1.540596
_exptl_absorpt_coefficient_mu    79.815
_exptl_crystal_colour            brown
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        109.987
_pd_meas_2theta_range_min        8.002
_pd_meas_number_of_points        7846
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        109.987
_pd_proc_2theta_range_min        8.002
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.183
_pd_proc_ls_prof_wR_expected     2.903
_pd_proc_ls_prof_wR_factor       7.028
_pd_proc_wavelength              1.540596
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_number_parameters     62
_refine_ls_number_reflns         366
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            1.958
_cod_data_source_file            c2dt11855f.txt
_cod_data_source_block           Bi2MnAl6O14
_cod_original_cell_volume        533.0958(82)
_cod_original_formula_sum        Al11.82Bi4Mn2.18O28
_cod_database_code               7018192
Structure of a new high-pressure‒high-temperature modification of antimony(III) oxide, γ-Sb~2~O~3~, from high-resolution synchrotron powder diffraction data
Orosel, Denis; Dinnebier, Robert E.; Blatov, Vladislav A.; Jansen, Martin; Acta Crystallographica Section B 68 (2012) 1–7; doi:10.1107/S0108768111046751

data_2105059
_publ_section_title
;
 Structure of a new high-pressure--high-temperature modification of
 antimony(III) oxide, \g-Sb~2~O~3~, from high-resolution synchrotron
 powder diffraction data
;
_journal_coeditor_code           KD5053
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1107/S0108768111046751
_journal_volume                  68
_journal_year                    2012
_chemical_formula_analytical     'O3 Sb2'
_chemical_formula_moiety         'O3 Sb2'
_chemical_formula_structural     'O3 Sb2'
_chemical_formula_sum            'O3 Sb2'
_chemical_formula_weight         291.4982
_chemical_name_systematic        'Antimony (III) trioxide'
_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'
_atom_type_scat_source           'International Tables'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   11.64110(10)
_cell_length_b                   7.5666
_cell_length_c                   7.4771
_cell_measurement_temperature    298
_cell_volume                     658.609(6)
_computing_cell_refinement       'TOPAS v4.1, Bruker-AXS, 2007'
_computing_molecular_graphics    'Diamond v3.1, Crystal Impact, 2011'
_computing_structure_refinement  'TOPAS v4.1, Bruker-AXS, 2007'
_computing_structure_solution    'Endeavour v1.4, Cyrstal-Impact, 2000-2006'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'multianalyser stage'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.24804
_pd_instr_location               'ESRF, Grenoble'
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        25.84
_pd_meas_2theta_range_min        1.0
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        25.84
_pd_proc_2theta_range_min        1.0
_pd_proc_ls_prof_R_factor        0.0427
_pd_proc_ls_prof_wR_expected     0.0205
_pd_proc_ls_prof_wR_factor       0.0666
_pd_proc_wavelength              0.24804
_refine_ls_number_parameters     82
_cod_data_source_file            kd5053.cif
_cod_data_source_block           I
_cod_original_cell_volume        658.6
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_database_code               2105059
Revision of the Mg(ClO~4~)~2~·4H~2~O crystal structure
Solovyov, Leonid A.; Acta Crystallographica Section B 68 (2012) 89–90; doi:10.1107/S0108768111054371

data_2105060
_publ_section_title
;
 Revision of the Mg(ClO~4~)~2~&#x00B7;4H~2~O crystal structure
;
_journal_coeditor_code           KD5057
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              89
_journal_page_last               90
_journal_paper_doi               10.1107/S0108768111054371
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Cl2 H8 Mg O12'
_chemical_formula_weight         295.26
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source
;
X-Ray Form Factor, C Attenuation and Scattering Tables (version 2.1).
NIST, Gaithersburg, MD.
;
_cell_angle_alpha                90.000000
_cell_angle_beta                 112.3169(8)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   11.4802(2)
_cell_length_b                   8.0016(4)
_cell_length_c                   5.9363(2)
_cell_measurement_temperature    348
_cell_volume                     504.46(3)
_computing_structure_refinement  DDM
_diffrn_ambient_temperature      348
_diffrn_radiation_type           'Cu K\a'
_exptl_crystal_density_diffrn    1.9445
_pd_block_id                     profile
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.0170
_pd_meas_2theta_range_max        85.0000
_pd_meas_2theta_range_min        10.0000
_pd_meas_scan_method             step
_pd_proc_ls_prof_wR_expected     0.01606
_pd_proc_ls_prof_wR_factor       0.05508
_pd_proc_number_of_points        4417
_pd_spec_mounting
'Ni-Cr plated copper front-loaded sample mount'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              10
_pd_spec_size_thick              14
_refine_ls_goodness_of_fit_all   1.852
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.01988
_refine_ls_shift/su_max          0.00486
_cod_data_source_file            kd5057.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2Y               '
_cod_original_sg_symbol_H-M      'C 2/m               '
_cod_original_formula_sum        'Cl2 H8 Mg O12 '
_cod_database_code               2105060
Leakage and Proton Conductivity in the Predicted Ferroelectric CsBiNb2O7
Goff, Richard J.; Keeble, Dean; Thomas, Pamela A.; Ritter, Clemens; Morrison, Finlay D.; Lightfoot, Philip; Chemistry of Materials 21 (2009) 1296–; doi:10.1021/cm8030895

data_4000987
_publ_section_title
;
 Leakage and Proton Conductivity in the Predicted Ferroelectric CsBiNb2O7
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1296
_journal_paper_doi               10.1021/cm8030895
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'Bi Cs Nb2 O7'
_chemical_formula_weight         639.69
_chemical_name_systematic        ' ?'
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2 2a'
_symmetry_space_group_name_H-M   'P 21 a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.49945(16)
_cell_length_b                   5.42638(18)
_cell_length_c                   11.3846(5)
_cell_volume                     339.74(2)
_pd_block_id                     2008-10-31T12:28|CSBINB2O7_phase1|Richar_Goff||
_pd_phase_name                   CsBiNb2O7
_cod_data_source_file            cm8030895_si_002.cif
_cod_data_source_block           CSBINB2O7_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26 (94
times).

'_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 2.4.2 from 2011-04-26 (626 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        339.740(21)
_cod_database_code               4000987
Leakage and Proton Conductivity in the Predicted Ferroelectric CsBiNb2O7
Goff, Richard J.; Keeble, Dean; Thomas, Pamela A.; Ritter, Clemens; Morrison, Finlay D.; Lightfoot, Philip; Chemistry of Materials 21 (2009) 1296–; doi:10.1021/cm8030895

data_4000988
_publ_section_title
;
 Leakage and Proton Conductivity in the Predicted Ferroelectric CsBiNb2O7
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1296
_journal_paper_doi               10.1021/cm8030895
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'Bi Cs Nb2 O7'
_chemical_formula_weight         639.69
_chemical_name_systematic        ' ?'
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2 2a'
_symmetry_space_group_name_H-M   'P 21 a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.52598(23)
_cell_length_b                   5.45580(25)
_cell_length_c                   11.4457(6)
_cell_volume                     345.07(3)
_pd_block_id                     2008-10-31T12:29|CSBINB2O7_phase1|Richar_Goff||
_pd_phase_name                   CsBiNb2O7
_cod_data_source_file            cm8030895_si_003.cif
_cod_data_source_block           CSBINB2O7_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26 (92
times).

'_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 2.4.2 from 2011-04-26 (122 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        345.071(31)
_cod_database_code               4000988
Leakage and Proton Conductivity in the Predicted Ferroelectric CsBiNb2O7
Goff, Richard J.; Keeble, Dean; Thomas, Pamela A.; Ritter, Clemens; Morrison, Finlay D.; Lightfoot, Philip; Chemistry of Materials 21 (2009) 1296–; doi:10.1021/cm8030895

data_4000989
_publ_section_title
;
 Leakage and Proton Conductivity in the Predicted Ferroelectric CsBiNb2O7
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1296
_journal_paper_doi               10.1021/cm8030895
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'Bi Cs Nb2 O7'
_chemical_formula_weight         639.69
_chemical_name_systematic        ' ?'
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2 2a'
_symmetry_space_group_name_H-M   'P 21 a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.55375(31)
_cell_length_b                   5.49660(31)
_cell_length_c                   11.5086(9)
_cell_volume                     351.32(4)
_pd_block_id                     2008-10-31T12:29|CSBINB2O7_phase1|Richar_Goff||
_pd_phase_name                   CsBiNb2O7
_cod_data_source_file            cm8030895_si_004.cif
_cod_data_source_block           CSBINB2O7_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26 (110
times).

'_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 2.4.2 from 2011-04-26 (839 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4000989
Leakage and Proton Conductivity in the Predicted Ferroelectric CsBiNb2O7
Goff, Richard J.; Keeble, Dean; Thomas, Pamela A.; Ritter, Clemens; Morrison, Finlay D.; Lightfoot, Philip; Chemistry of Materials 21 (2009) 1296–; doi:10.1021/cm8030895

data_4000990
_publ_section_title
;
 Leakage and Proton Conductivity in the Predicted Ferroelectric CsBiNb2O7
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1296
_journal_paper_doi               10.1021/cm8030895
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'Bi Cs Nb2 O7'
_chemical_formula_weight         639.69
_chemical_name_systematic        ' ?'
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2 2a'
_symmetry_space_group_name_H-M   'P 21 a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.49484(16)
_cell_length_b                   5.42153(17)
_cell_length_c                   11.3721(4)
_cell_volume                     338.780(19)
_pd_block_id                     2008-10-31T12:26|CSBINB2O7_phase1|Richar_Goff||
_pd_phase_name                   CsBiNb2O7
_cod_data_source_file            cm8030895_si_005.cif
_cod_data_source_block           CSBINB2O7_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26 (92
times).

'_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 2.4.2 from 2011-04-26 (122 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        338.780(20)
_cod_database_code               4000990
Asymmetric Synthesis of the Core Structure of Leucosceptroids A-D
Jun Xie; Yuelong Ma; David A Horne; Journal of Organic Chemistry 76 (2011) 6169–6176; doi:10.1021/jo200899v

data_4026489
_publ_section_title
;
 Asymmetric Synthesis of the Core Structure of Leucosceptroids A-D
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6169
_journal_page_last               6176
_journal_paper_doi               10.1021/jo200899v
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C18 H30 O5'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.027(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7454(14)
_cell_length_b                   6.0857(9)
_cell_length_c                   14.099(2)
_cell_volume                     825.8(2)
_cod_data_source_file            jo200899v_si_002.cif
_cod_data_source_block           dhorn6
_cod_original_cell_volume        825.821
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4026489