LMucko/crystallography-open-database huggingface dataset:
Structure and Magnetic Properties of Oxychalcogenides A2F2Fe2OQ2 (A = Sr, Ba; Q = S, Se) with Fe2O Square Planar Layers Representing an Antiferromagnetic Checkerboard Spin Lattice
Houria Kabbour; Etienne Janod; Benoît Corraze; Michel Danot; Changhoon Lee; Myung-Hwan Whangbo; Laurent Cario; Journal of the American Chemical Society 130 (2008) 8261–8270; doi:10.1021/ja711139g

data_4107935
_publ_section_title
;
 Structure and Magnetic Properties of Oxychalcogenides A2F2Fe2OQ2 (A = Sr,
 Ba; Q = S, Se) with Fe2O Square Planar Layers Representing an
 Antiferromagnetic Checkerboard Spin Lattice
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8261
_journal_page_last               8270
_journal_paper_doi               10.1021/ja711139g
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Ba2 F2 Fe2 O S2'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/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                   4.12377(10)
_cell_length_b                   4.12377(10)
_cell_length_c                   19.0885(5)
_cell_volume                     324.609(14)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_meas_2theta_range_inc        0.030000
_pd_meas_2theta_range_max        109.96000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        3333
_pd_proc_2theta_range_inc        0.030000
_pd_proc_2theta_range_max        109.9600
_pd_proc_2theta_range_min        10.0000
_pd_proc_ls_prof_R_factor        2.1249
_pd_proc_ls_prof_wR_expected     2.0606
_pd_proc_ls_prof_wR_factor       2.8912
_pd_proc_wavelength              1.540590
_refine_ls_number_parameters     56
_refine_ls_number_reflns         182
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.8218
_cod_data_source_file            ja711139g-file003.cif
_cod_data_source_block           phase_1
_cod_original_formula_sum        'F2 Fe2 O S2 Ba2'
_cod_database_code               4107935
_pd_proc_ls_prof_cr_factor       19.9690
_pd_proc_ls_prof_cwr_factor      13.7512
_pd_proc_ls_prof_cwr_expected    9.8006
_pd_proc_ls_prof_chi2            1.9687
_pd_proc_ls_prof_echi2           2.0878
Structure and Magnetic Properties of Oxychalcogenides A2F2Fe2OQ2 (A = Sr, Ba; Q = S, Se) with Fe2O Square Planar Layers Representing an Antiferromagnetic Checkerboard Spin Lattice
Houria Kabbour; Etienne Janod; Benoît Corraze; Michel Danot; Changhoon Lee; Myung-Hwan Whangbo; Laurent Cario; Journal of the American Chemical Society 130 (2008) 8261–8270; doi:10.1021/ja711139g

data_4107936
_publ_section_title
;
 Structure and Magnetic Properties of Oxychalcogenides A2F2Fe2OQ2 (A = Sr,
 Ba; Q = S, Se) with Fe2O Square Planar Layers Representing an
 Antiferromagnetic Checkerboard Spin Lattice
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8261
_journal_page_last               8270
_journal_paper_doi               10.1021/ja711139g
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'F2 Fe2 O S2 Sr2'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/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                   4.09255(7)
_cell_length_b                   4.09255(7)
_cell_length_c                   18.5801(3)
_cell_volume                     311.197(9)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_meas_2theta_range_inc        0.030000
_pd_meas_2theta_range_max        109.96000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        3333
_pd_proc_2theta_range_inc        0.030000
_pd_proc_2theta_range_max        109.9600
_pd_proc_2theta_range_min        10.0000
_pd_proc_ls_prof_R_factor        1.0783
_pd_proc_ls_prof_wR_expected     0.7456
_pd_proc_ls_prof_wR_factor       1.4942
_pd_proc_wavelength              1.540590
_refine_ls_number_parameters     62
_refine_ls_number_reflns         175
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.9622
_cod_data_source_file            ja711139g-file004.cif
_cod_data_source_block           phase_1
_cod_original_cell_volume        311.199(9)
_cod_database_code               4107936
_pd_proc_ls_prof_cr_factor       11.8068
_pd_proc_ls_prof_cwr_factor      7.5390
_pd_proc_ls_prof_cwr_expected    3.7621
_pd_proc_ls_prof_chi2            4.0157
_pd_proc_ls_prof_echi2           4.2182
The Mechanism Responsible for Extraordinary Cs Ion Selectivity in Crystalline Silicotitanate
Aaron J. Celestian; James D. Kubicki; Jonathon Hanson; Abraham Clearfield; John B. Parise; Journal of the American Chemical Society 130 (2008) 11689–11694; doi:10.1021/ja801134a

data_4108256
_publ_section_title
;
 The Mechanism Responsible for Extraordinary Cs Ion Selectivity in
 Crystalline Silicotitanate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11689
_journal_page_last               11694
_journal_paper_doi               10.1021/ja801134a
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Cs1.44 H6.56 O32 Si4 Ti8'
_chemical_formula_weight         1205.324
_chemical_name_common            'crystalline silicotitanate hydrate'
_chemical_name_mineral           Sitinakite
_space_group_IT_number           132
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      132
_symmetry_space_group_name_Hall  '-P 4c 2c'
_symmetry_space_group_name_H-M   'P 42/m c m'
_audit_creation_date             06-06-27
_audit_creation_method           'Created with Topas, Diamond, and enCIFer'
_audit_update_record             06-06-27
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   7.8258(4)
_cell_length_b                   7.8258(4)
_cell_length_c                   11.981(1)
_cell_volume                     733.75(8)
_computing_cell_refinement       Fullprof
_computing_data_collection       MAR345
_computing_data_reduction        Fit2D
_computing_molecular_graphics    Diamond
_computing_structure_refinement  Fullprof
_diffrn_ambient_temperature      25
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            MAR345
_diffrn_radiation_monochromator  'Si 111, Si 311'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Monochromatic
_diffrn_radiation_wavelength     0.92223
_diffrn_source                   Synchrotron
_diffrn_source_type              Synchrotron
_pd_instr_location               ' X7B, NSLS, Brookhaven National Laboratory'
_pd_meas_scan_method             fixed
_pd_proc_ls_background_function  cubic-spline
_pd_proc_ls_profile_function     psudo-Voit
_pd_proc_ls_prof_R_factor        4.88
_pd_proc_ls_prof_wR_expected     2.11
_pd_proc_ls_prof_wR_factor       6.88
_refine_ls_goodness_of_fit_all   4.19
_refine_ls_matrix_type           full
_refine_ls_R_I_factor            6.5
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ja801134a-file003.cif
_cod_data_source_block           CsH-CST
_cod_original_sg_symbol_Hall     -P_4c_2c
_cod_original_formula_sum        'O32 H6.56 Cs1.44 Si4 Ti8'
_cod_database_code               4108256
Nanochannels of Two Distinct Cross-Sections in a Porous Al-Based Coordination Polymer
Angiolina Comotti; Silvia Bracco; Piero Sozzani; Satoshi Horike; Ryotaro Matsuda; Jinxi Chen; Masaki Takata; Yoshiki Kubota; Susumu Kitagawa; Journal of the American Chemical Society 130 (2008) 13664–13672; doi:10.1021/ja802589u

data_4108452
_publ_section_title
;
 Nanochannels of Two Distinct Cross-Sections in a Porous Al-Based
 Coordination Polymer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13664
_journal_page_last               13672
_journal_paper_doi               10.1021/ja802589u
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C12 H6 Al1 O8'
_chemical_formula_sum            'C12 H6 Al O8'
_chemical_formula_weight         305.15
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_audit_creation_date             2008-02-19
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   21.1012(7)
_cell_length_b                   21.1012(7)
_cell_length_c                   6.6095(4)
_cell_measurement_temperature    220
_cell_volume                     2943.0(2)
_diffrn_ambient_temperature      220
_diffrn_detector                 'imaging plate'
_diffrn_measurement_device_type  Debye-Scherrer
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80070
_diffrn_source                   synchrotron
_exptl_crystal_colour            colorless
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.010
_pd_meas_2theta_range_max        30.000
_pd_meas_2theta_range_min        2.500
_pd_meas_number_of_points        2751
_pd_meas_scan_method             step
_pd_proc_2theta_range_max        30.000
_pd_proc_2theta_range_min        2.500
_pd_proc_ls_background_function
;
at first background curve was provided by ;
the combination of split-PearsonVII function, and the parameters of the ;
function were refined to fit to the experimental data.
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     split-PearsonVII
_pd_proc_ls_prof_R_factor        0.036
_pd_proc_ls_prof_wR_expected     0.029
_pd_proc_ls_prof_wR_factor       0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.23
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    16
_refine_ls_number_parameters     68
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            ja802589u_si_002.cif
_cod_data_source_block           Al-14ndc
_cod_original_cell_volume        2942.9(2)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'C12 H6 Al1 O8'
_cod_database_code               4108452
Selective Adsorption and Separation of ortho-Substituted Alkylaromatics with the Microporous Aluminum Terephthalate MIL-53
Luc Alaerts; Michael Maes; Lars Giebeler; Pierre A. Jacobs; Johan A. Martens; Joeri F. M. Denayer; Christine E. A. Kirschhock; Dirk E. De Vos; Journal of the American Chemical Society 130 (2008) 14170–14178; doi:10.1021/ja802761z

data_4108533
_publ_contact_author_email       christine.kirschhock@biw.kuleuven.be
_publ_contact_author_name        Kirschhock,C.E.A.
_publ_section_title
;
 Selective Adsorption and Separation of ortho-Substituted Alkylaromatics
 with the Microporous Aluminum Terephthalate MIL-53
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14170
_journal_page_last               14178
_journal_paper_doi               10.1021/ja802761z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C8 H5 Al O5'
_chemical_name_common            'MIL-53 ortho-xylene'
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.63098(22)
_cell_length_b                   15.9473(7)
_cell_length_c                   13.9205(6)
_cell_volume                     1472.04(10)
_computing_structure_refinement  GSAS
_pd_phase_name                   MIL-53
_refine_ls_goodness_of_fit_all   4.55
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          7.44
_refine_ls_shift/su_mean         1.31
_cod_data_source_file            ja802761z_si_003.cif
_cod_data_source_block           MIL53OX
_cod_original_cell_volume        1472.03(9)
_cod_original_formula_sum        'Al C8 H5 O5'
_cod_database_code               4108533
Selective Adsorption and Separation of ortho-Substituted Alkylaromatics with the Microporous Aluminum Terephthalate MIL-53
Luc Alaerts; Michael Maes; Lars Giebeler; Pierre A. Jacobs; Johan A. Martens; Joeri F. M. Denayer; Christine E. A. Kirschhock; Dirk E. De Vos; Journal of the American Chemical Society 130 (2008) 14170–14178; doi:10.1021/ja802761z

data_4108534
_publ_contact_author_email       christine.kirschhock@biw.kuleuven.be
_publ_contact_author_name        Kirschhock,C.E.A.
_publ_section_title
;
 Selective Adsorption and Separation of ortho-Substituted Alkylaromatics
 with the Microporous Aluminum Terephthalate MIL-53
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14170
_journal_page_last               14178
_journal_paper_doi               10.1021/ja802761z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C8 H5 Al O5'
_chemical_name_common            'MIL-53 meta-xylene'
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.63456(28)
_cell_length_b                   16.0005(8)
_cell_length_c                   13.8726(7)
_cell_volume                     1472.66(12)
_computing_structure_refinement  GSAS
_pd_phase_name                   MIL-53
_refine_ls_goodness_of_fit_all   5.65
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          13.09
_refine_ls_shift/su_mean         1.80
_cod_data_source_file            ja802761z_si_004.cif
_cod_data_source_block           MIL53MX
_cod_original_cell_volume        1472.66(11)
_cod_original_formula_sum        'Al C8 H5 O5'
_cod_database_code               4108534
Selective Adsorption and Separation of ortho-Substituted Alkylaromatics with the Microporous Aluminum Terephthalate MIL-53
Luc Alaerts; Michael Maes; Lars Giebeler; Pierre A. Jacobs; Johan A. Martens; Joeri F. M. Denayer; Christine E. A. Kirschhock; Dirk E. De Vos; Journal of the American Chemical Society 130 (2008) 14170–14178; doi:10.1021/ja802761z

data_4108535
_publ_contact_author_email       christine.kirschhock@biw.kuleuven.be
_publ_contact_author_name        Kirschhock,C.E.A.
_publ_section_title
;
 Selective Adsorption and Separation of ortho-Substituted Alkylaromatics
 with the Microporous Aluminum Terephthalate MIL-53
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14170
_journal_page_last               14178
_journal_paper_doi               10.1021/ja802761z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C8 H5 Al O5'
_chemical_name_common            MIL-53
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.243(4)
_cell_length_b                   6.6352(10)
_cell_length_c                   13.4943(28)
_cell_volume                     1454.4(5)
_computing_structure_refinement  GSAS
_pd_block_id                     2008-02-18T20:27|PX4_phase2|ceak||
_pd_phase_name                   mil53as
_refine_ls_goodness_of_fit_all   8.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          8.85
_refine_ls_shift/su_mean         1.54
_cod_data_source_file            ja802761z_si_005_1.cif
_cod_data_source_block           PX4_phase_2
_cod_original_cell_volume        1454.3(4)
_cod_original_formula_sum        'Al C8 H5 O5'
_cod_database_code               4108535
Selective Adsorption and Separation of ortho-Substituted Alkylaromatics with the Microporous Aluminum Terephthalate MIL-53
Luc Alaerts; Michael Maes; Lars Giebeler; Pierre A. Jacobs; Johan A. Martens; Joeri F. M. Denayer; Christine E. A. Kirschhock; Dirk E. De Vos; Journal of the American Chemical Society 130 (2008) 14170–14178; doi:10.1021/ja802761z

data_4108536
_publ_contact_author_email       christine.kirschhock@biw.kuleuven.be
_publ_contact_author_name        Kirschhock,C.E.A.
_publ_section_title
;
 Selective Adsorption and Separation of ortho-Substituted Alkylaromatics
 with the Microporous Aluminum Terephthalate MIL-53
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14170
_journal_page_last               14178
_journal_paper_doi               10.1021/ja802761z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C8 H5 Al O5'
_chemical_name_common            MIL-53
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.6218(17)
_cell_length_b                   16.2148(22)
_cell_length_c                   13.5886(23)
_cell_volume                     1459.0(5)
_computing_structure_refinement  GSAS
_pd_block_id                     2008-02-18T20:27|PX4_phase1|ceak||
_pd_phase_name                   mil53ht
_refine_ls_goodness_of_fit_all   8.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          8.85
_refine_ls_shift/su_mean         1.54
_cod_data_source_file            ja802761z_si_005_2.cif
_cod_data_source_block           PX4_phase_1
_cod_original_cell_volume        1459.0(4)
_cod_original_formula_sum        'Al C8 H5 O5'
_cod_database_code               4108536
Selective Adsorption and Separation of ortho-Substituted Alkylaromatics with the Microporous Aluminum Terephthalate MIL-53
Luc Alaerts; Michael Maes; Lars Giebeler; Pierre A. Jacobs; Johan A. Martens; Joeri F. M. Denayer; Christine E. A. Kirschhock; Dirk E. De Vos; Journal of the American Chemical Society 130 (2008) 14170–14178; doi:10.1021/ja802761z

data_4108537
_publ_contact_author_email       christine.kirschhock@biw.kuleuven.be
_publ_contact_author_name        Kirschhock,C.E.A.
_publ_section_title
;
 Selective Adsorption and Separation of ortho-Substituted Alkylaromatics
 with the Microporous Aluminum Terephthalate MIL-53
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14170
_journal_page_last               14178
_journal_paper_doi               10.1021/ja802761z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C8 H5 Al O5'
_chemical_name_common            'MIL-53 ortho-cymene'
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.63378(22)
_cell_length_b                   16.2884(6)
_cell_length_c                   13.4909(5)
_cell_volume                     1457.74(9)
_computing_structure_refinement  GSAS
_pd_phase_name                   MIL-53
_refine_ls_goodness_of_fit_all   4.87
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     6
_refine_ls_shift/su_max          7.13
_refine_ls_shift/su_mean         1.19
_cod_data_source_file            ja802761z_si_006.cif
_cod_data_source_block           MIL53OCY
_cod_original_cell_volume        1457.75(9)
_cod_original_formula_sum        'Al C8 H5 O5'
_cod_database_code               4108537
Direct Catalytic Asymmetric Synthesis of Cyclic Aminals from Aldehydes
Xu Cheng; Sreekumar Vellalath; Richard Goddard; Benjamin List; Journal of the American Chemical Society 130 (2008) 15786–15787; doi:10.1021/ja8071034

data_4108754
_publ_section_title
;
 Direct Catalytic Asymmetric Synthesis of Cyclic Aminals from Aldehydes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15786
_journal_page_last               15787
_journal_paper_doi               10.1021/ja8071034
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C24 H30 Cl2 N4 O2'
_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'
_audit_block_code                CXU-CD-017-01
_audit_creation_date             2008-06-12
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.6888(5)
_cell_length_b                   11.7838(7)
_cell_length_c                   21.5338(12)
_cell_volume                     2458.5(2)
_cod_data_source_file            ja8071034_si_002.cif
_cod_data_source_block           6263
_cod_original_formula_sum        'C24 H30 N4 Cl2 O2'
_cod_database_code               4108754