LMucko/crystallography-open-database huggingface dataset:
Phase evolution with thermal treatment in the system cordierite-CuO
Chen, Y F; Rabu, P; Pourroy, G; Vilminot, S; European Journal of Solid State Inorganic Chemistry 32 (1995) 1065–1076; doi:

data_4030744
_publ_section_title
;
 Phase evolution with thermal treatment in the system cordierite-CuO
;
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              1065
_journal_page_last               1076
_journal_volume                  32
_journal_year                    1995
_chemical_formula_sum            'Al4 Cu0.215 Mg1.785 O18 Si5'
_chemical_formula_weight         593.39
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.7621(1)
_cell_length_b                   9.7621(1)
_cell_length_c                   9.3586(2)
_cell_volume                     772.37(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CoK\a
_diffrn_radiation_wavelength     1.7889
_exptl_absorpt_coefficient_mu    12.978
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_F_000             587
_pd_proc_ls_prof_R_factor        0.114
_pd_proc_ls_prof_wR_expected     0.095
_pd_proc_ls_prof_wR_factor       0.140
_refine_ls_number_parameters     6
_refine_ls_number_reflns         173
_refine_ls_R_I_factor            0.0401
_cod_data_source_file            EJSSIC-1995-32-1065-1076-1.cif
_cod_data_source_block           820
_cod_depositor_comments
;
sample prepared at 1093 K
Rietveld refinements, Fullprof software
;
_cod_original_cell_volume        772.38(3)
_cod_original_formula_sum        'Al4 Cu.215 Mg1.785 O18 Si5'
_cod_database_code               4030744
Phase evolution with thermal treatment in the system cordierite-CuO
Chen, Y F; Rabu, P; Pourroy, G; Vilminot, S; European Journal of Solid State Inorganic Chemistry 32 (1995) 1065–1076; doi:

data_4030745
_publ_section_title
;
 Phase evolution with thermal treatment in the system cordierite-CuO
;
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              1065
_journal_page_last               1076
_journal_volume                  32
_journal_year                    1995
_chemical_formula_sum            'Al4 Cu0.17 Mg1.83 O18 Si5'
_chemical_formula_weight         591.624
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.7659(5)
_cell_length_b                   9.7659(5)
_cell_length_c                   9.3482(3)
_cell_volume                     772.12(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CoK\a
_diffrn_radiation_wavelength     1.7889
_exptl_absorpt_coefficient_mu    12.915
_exptl_crystal_density_diffrn    2.545
_exptl_crystal_F_000             586
_pd_proc_ls_prof_R_factor        0.125
_pd_proc_ls_prof_wR_expected     0.068
_pd_proc_ls_prof_wR_factor       0.158
_refine_ls_number_parameters     6
_refine_ls_number_reflns         118
_refine_ls_R_I_factor            0.0307
_cod_data_source_file            EJSSIC-1995-32-1065-1076-2.cif
_cod_data_source_block           1000
_cod_depositor_comments
;
sample prepared at 1273 K
Rietveld refinements, Fullprof software
;
_cod_original_cell_volume        772.12(10)
_cod_original_formula_sum        'Al4 Cu.17 Mg1.83 O18 Si5'
_cod_database_code               4030745
Phase evolution with thermal treatment in the system cordierite-CuO
Chen, Y F; Rabu, P; Pourroy, G; Vilminot, S; European Journal of Solid State Inorganic Chemistry 32 (1995) 1065–1076; doi:

data_4030746
_publ_section_title
;
 Phase evolution with thermal treatment in the system cordierite-CuO
;
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              1065
_journal_page_last               1076
_journal_volume                  32
_journal_year                    1995
_chemical_formula_sum            'Al4 Cu0.09 Mg1.91 O18 Si5'
_chemical_formula_weight         588.484
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.7589(6)
_cell_length_b                   9.7589(6)
_cell_length_c                   9.3256(3)
_cell_volume                     769.15(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CoK\a
_diffrn_radiation_wavelength     1.7889
_exptl_absorpt_coefficient_mu    12.848
_exptl_crystal_density_diffrn    2.541
_exptl_crystal_F_000             583
_pd_proc_ls_prof_R_factor        0.161
_pd_proc_ls_prof_wR_expected     0.069
_pd_proc_ls_prof_wR_factor       0.206
_refine_ls_number_parameters     6
_refine_ls_number_reflns         118
_refine_ls_R_I_factor            0.0439
_cod_data_source_file            EJSSIC-1995-32-1065-1076-3.cif
_cod_data_source_block           1070
_cod_depositor_comments
;
sample prepared at 1343 K
Rietveld refinements, Fullprof software
;
_cod_original_cell_volume        769.15(11)
_cod_original_formula_sum        'Al4 Cu.09 Mg1.91 O18 Si5'
_cod_database_code               4030746
Crystal structure of scandium(III) triflate enneahydrated
Bisi Castellani, C.; Carugo, O.; Giusti, M.; Sardone, N.; European Journal of Solid State and Inorganic Chemistry 32 (1995) 1089–1099; doi:

data_4030747
_publ_section_title
;
 Crystal structure of scandium(III) triflate enneahydrated
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1089
_journal_page_last               1099
_journal_volume                  32
_journal_year                    1995
_chemical_formula_sum            'C3 H18 F9 O18 S3 Sc'
_chemical_formula_weight         654.30
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.979(1)
_cell_length_b                   12.979(1)
_cell_length_c                   7.755(2)
_cell_volume                     1131.3(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    6.830
_exptl_crystal_density_diffrn    1.933
_refine_ls_number_parameters     61
_refine_ls_number_reflns         449
_refine_ls_R_factor_gt           0.079
_refine_ls_wR_factor_gt          0.074
_cod_data_source_file            EJSSIC-1995-32-1089-1099.cif
_cod_data_source_block           scandium-triflate
_cod_original_cell_volume        1131.3(4)
_cod_database_code               4030747
Near-Infrared Luminescence and Color Tunable Chromophores Based on Cr(3+)-Doped Mullite-Type Bi2(Ga,Al)4O9 Solid Solutions.
Liu, Chengyin; Xia, Zhiguo; Chen, Mingyue; Molokeev, Maxim S.; Liu, Quanlin; Inorganic chemistry 54 (2015) 1876–1882; doi:10.1021/ic502779d

data_4342598
_publ_section_title
;
 Near-Infrared Luminescence and Color Tunable Chromophores Based on
 Cr(3+)-Doped Mullite-Type Bi2(Ga,Al)4O9 Solid Solutions.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1876
_journal_page_last               1882
_journal_paper_doi               10.1021/ic502779d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Al4 Bi2 O9'
_chemical_formula_sum            'Al4 Bi2 O9'
_chemical_formula_weight         669.88
_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            2
_cell_length_a                   7.724904(70)
_cell_length_b                   8.115684(68)
_cell_length_c                   5.698222(56)
_cell_measurement_temperature    300
_cell_volume                     357.238(6)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    100.894
_exptl_crystal_density_diffrn    6.228
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 4 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        6.187
_pd_proc_ls_prof_wR_expected     3.075
_pd_proc_ls_prof_wR_factor       8.322
_pd_proc_number_of_points        11500
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.706
_refine_ls_R_I_factor            4.81
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            ic502779d_si_004.cif
_cod_data_source_block           a
_cod_original_cell_volume        357.2379(57)
_cod_original_sg_symbol_Hall
;
-P 2 2ab
;
_cod_original_sg_symbol_H-M      Pbam
_cod_original_formula_sum
;
Al4 Bi2 O9
;
_cod_database_code               4342598
Near-Infrared Luminescence and Color Tunable Chromophores Based on Cr(3+)-Doped Mullite-Type Bi2(Ga,Al)4O9 Solid Solutions.
Liu, Chengyin; Xia, Zhiguo; Chen, Mingyue; Molokeev, Maxim S.; Liu, Quanlin; Inorganic chemistry 54 (2015) 1876–1882; doi:10.1021/ic502779d

data_4342599
_publ_section_title
;
 Near-Infrared Luminescence and Color Tunable Chromophores Based on
 Cr(3+)-Doped Mullite-Type Bi2(Ga,Al)4O9 Solid Solutions.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1876
_journal_page_last               1882
_journal_paper_doi               10.1021/ic502779d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
;
Al Bi2 Ga3 O9
;
_chemical_formula_sum            'Al Bi2 Ga3 O9'
_chemical_formula_weight         798.10
_chemical_name_mineral
;
Bi2 Ga3 Al O9
;
_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            2
_cell_length_a                   7.89343(12)
_cell_length_b                   8.26181(12)
_cell_length_c                   5.855092(94)
_cell_measurement_temperature    300
_cell_volume                     381.834(10)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    102.205
_exptl_crystal_density_diffrn    6.94164(18)
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        5.010
_pd_proc_ls_prof_wR_expected     3.089
_pd_proc_ls_prof_wR_factor       7.319
_pd_proc_number_of_points        11500
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.369
_refine_ls_R_I_factor            1.85
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            ic502779d_si_005.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
-P 2 2ab
;
_cod_original_sg_symbol_H-M      Pbam
_cod_original_formula_sum
;
Al Bi2 Ga3 O9
;
_cod_database_code               4342599
Near-Infrared Luminescence and Color Tunable Chromophores Based on Cr(3+)-Doped Mullite-Type Bi2(Ga,Al)4O9 Solid Solutions.
Liu, Chengyin; Xia, Zhiguo; Chen, Mingyue; Molokeev, Maxim S.; Liu, Quanlin; Inorganic chemistry 54 (2015) 1876–1882; doi:10.1021/ic502779d

data_4342600
_publ_section_title
;
 Near-Infrared Luminescence and Color Tunable Chromophores Based on
 Cr(3+)-Doped Mullite-Type Bi2(Ga,Al)4O9 Solid Solutions.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1876
_journal_page_last               1882
_journal_paper_doi               10.1021/ic502779d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
;
Al2 Bi2 Ga2 O9
;
_chemical_formula_sum            'Al2 Bi2 Ga2 O9'
_chemical_formula_weight         755.55
_chemical_name_mineral
;
Bi2 Ga2 Al2 O9
;
_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            2
_cell_length_a                   7.83649(18)
_cell_length_b                   8.20994(18)
_cell_length_c                   5.79503(14)
_cell_measurement_temperature    300
_cell_volume                     372.835(15)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    102.014
_exptl_crystal_density_diffrn    6.72836(27)
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 4 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        6.169
_pd_proc_ls_prof_wR_expected     3.210
_pd_proc_ls_prof_wR_factor       8.576
_pd_proc_number_of_points        11500
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.672
_refine_ls_R_I_factor            2.17
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            ic502779d_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        372.836(15)
_cod_original_sg_symbol_Hall
;
-P 2 2ab
;
_cod_original_sg_symbol_H-M      Pbam
_cod_original_formula_sum
;
Al2 Bi2 Ga2 O9
;
_cod_database_code               4342600
Near-Infrared Luminescence and Color Tunable Chromophores Based on Cr(3+)-Doped Mullite-Type Bi2(Ga,Al)4O9 Solid Solutions.
Liu, Chengyin; Xia, Zhiguo; Chen, Mingyue; Molokeev, Maxim S.; Liu, Quanlin; Inorganic chemistry 54 (2015) 1876–1882; doi:10.1021/ic502779d

data_4342601
_publ_section_title
;
 Near-Infrared Luminescence and Color Tunable Chromophores Based on
 Cr(3+)-Doped Mullite-Type Bi2(Ga,Al)4O9 Solid Solutions.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1876
_journal_page_last               1882
_journal_paper_doi               10.1021/ic502779d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Al3 Bi2 Ga O9'
_chemical_formula_sum            'Al3 Bi2 Ga O9'
_chemical_formula_weight         712.62
_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            2
_cell_length_a                   7.77916(24)
_cell_length_b                   8.16200(23)
_cell_length_c                   5.74297(17)
_cell_measurement_temperature    300
_cell_volume                     364.641(19)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    101.572
_exptl_crystal_density_diffrn    6.49039(33)
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 4 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        6.808
_pd_proc_ls_prof_wR_expected     2.992
_pd_proc_ls_prof_wR_factor       9.409
_pd_proc_number_of_points        11500
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   3.145
_refine_ls_R_I_factor            3.13
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            ic502779d_si_003.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
-P 2 2ab
;
_cod_original_sg_symbol_H-M      Pbam
_cod_original_formula_sum
;
Al3 Bi2 Ga O9
;
_cod_database_code               4342601
Near-Infrared Luminescence and Color Tunable Chromophores Based on Cr(3+)-Doped Mullite-Type Bi2(Ga,Al)4O9 Solid Solutions.
Liu, Chengyin; Xia, Zhiguo; Chen, Mingyue; Molokeev, Maxim S.; Liu, Quanlin; Inorganic chemistry 54 (2015) 1876–1882; doi:10.1021/ic502779d

data_4342602
_publ_section_title
;
 Near-Infrared Luminescence and Color Tunable Chromophores Based on
 Cr(3+)-Doped Mullite-Type Bi2(Ga,Al)4O9 Solid Solutions.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1876
_journal_page_last               1882
_journal_paper_doi               10.1021/ic502779d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Bi2 Ga4 O9'
_chemical_formula_sum            'Bi2 Ga4 O9'
_chemical_formula_weight         840.84
_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            2
_cell_length_a                   7.929738(72)
_cell_length_b                   8.305088(73)
_cell_length_c                   5.898189(50)
_cell_measurement_temperature    300
_cell_volume                     388.438(6)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    103.026
_exptl_crystal_density_diffrn    7.18905(11)
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 4 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        5.182
_pd_proc_ls_prof_wR_expected     2.924
_pd_proc_ls_prof_wR_factor       6.815
_pd_proc_number_of_points        11500
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.331
_refine_ls_R_I_factor            1.07
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            ic502779d_si_006.cif
_cod_data_source_block           a
_cod_original_cell_volume        388.4380(59)
_cod_original_sg_symbol_Hall
;
-P 2 2ab
;
_cod_original_sg_symbol_H-M      Pbam
_cod_original_formula_sum
;
Bi2 Ga4 O9
;
_cod_database_code               4342602
SSZ-87: A Borosilicate Zeolite with Unusually Flexible 10-Ring Pore Openings.
Smeets, Stef; McCusker, Lynne B.; Baerlocher, Christian; Xie, Dan; Chen, Cong-Yan; Zones, Stacey I.; Journal of the American Chemical Society 137 (2015) 2015–2020; doi:10.1021/ja512411b

data_4123491
_publ_section_title
;
 SSZ-87: A Borosilicate Zeolite with Unusually Flexible 10-Ring Pore
 Openings.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2015
_journal_page_last               2020
_journal_paper_doi               10.1021/ja512411b
_journal_volume                  137
_journal_year                    2015
_chemical_formula_structural     |(H2O)x|[Si61O128]
_chemical_formula_sum            'O128 Si61'
_chemical_name_common            SSZ-87
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_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                 124.759(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   21.2287(9)
_cell_length_b                   17.8117(7)
_cell_length_c                   12.3055(4)
_cell_volume                     3822.7(3)
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  synchrotron
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        38.000
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        9490
_pd_proc_ls_prof_R_factor        0.038
_pd_proc_ls_prof_wR_expected     0.028
_pd_proc_ls_prof_wR_factor       0.109
_refine_ls_number_parameters     116
_refine_ls_number_restraints     107
_cod_data_source_file            ja512411b_si_003.cif
_cod_data_source_block           ssz-87_calcined
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Si61 O128'
_cod_database_code               4123491
_pd_meas_wavelength              0.77465(1)