Revisiting the Aluminum Trimesate-Based MOF (MIL-96): From Structure Determination to the Processing of Mixed Matrix Membranes for CO2 Capture
Benzaqui, Marvin; Pillai, Renjith S.; Sabetghadam, Anahid; Benoit, Virginie; Normand, Perine; Marrot, Jérôme; Menguy, Nicolas; Montero, David; Shepard, William; Tissot, Antoine; Martineau-Corcos, Charlotte; Sicard, Clémence; Mihaylov, Mihail; Carn, Florent; Beurroies, Isabelle; Llewellyn, Philip L.; De Weireld, Guy; Hadjiivanov, Konstantin; Gascon, Jorge; Kapteijn, Freek; Maurin, Guillaume; Steunou, Nathalie; Serre, Christian; Chemistry of Materials 29 (2017) 10326–; doi:10.1021/acs.chemmater.7b03203

data_4002877
_publ_section_title
;
 Revisiting the Aluminum Trimesate-Based MOF (MIL-96): From Structure
 Determination to the Processing of Mixed Matrix Membranes for CO2 Capture
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              10326
_journal_paper_doi               10.1021/acs.chemmater.7b03203
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'C54 H18 Al12 O73.5'
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_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                120
_cell_formula_units_Z            2
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_cell_length_b                   14.290(2)
_cell_length_c                   31.300(6)
_cell_measurement_temperature    100(2)
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_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'PROXIMA 2A - Synchrotron SOLEIL'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_av_unetI/netI     0.0425
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_diffrn_reflns_theta_min         1.513
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       needle
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
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_refine_diff_density_min         -0.508
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_refine_ls_extinction_coef       0.0484(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1252P)^2^+75.4579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.2917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                871
_reflns_number_total             1090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b03203_si_003.cif
_cod_data_source_block           mb21
_cod_depositor_comments          'Adding full bibliography for 4002877.cif.'
_cod_original_cell_volume        5535.3(19)
_cod_original_formula_sum        'C54 H18 Al12 O73.50'
_cod_database_code               4002877
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              90797
_shelx_hkl_checksum              60075
_shelx_fab_checksum              74453