Metal‒organic frameworks to satisfy gas upgrading demands: fine-tuning thesoc-MOF platform for the operative removal of H2S
Belmabkhout, Youssef; Pillai, Renjith S.; Alezi, Dalal; Shekhah, Osama; Bhatt, Prashant M.; Chen, Zhijie; Adil, Karim; Vaesen, Sebastien; De Weireld, Guy; Pang, Maolin; Suetin, Mikhail; Cairns, Amy J.; Solovyeva, Vera; Shkurenko, Aleksander; El Tall, Omar; Maurin, Guillaume; Eddaoudi, Mohamed; Journal of Materials Chemistry A 5 (2017) 3293–; doi:10.1039/C6TA09406F

data_7236389
_publ_section_title
;
 Metal--organic frameworks to satisfy gas upgrading demands: fine-tuning
 thesoc-MOF platform for the operative removal of H2S
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              3293
_journal_paper_doi               10.1039/C6TA09406F
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety
'Al3 O (H2 O)2 (O H) (C16 H6 N2 O8)1.5, 1.5(H2 O)'
_chemical_formula_sum            'C24 H17 Al3 N3 O17.5'
_chemical_formula_weight         708.34
_space_group_crystal_system      cubic
_space_group_IT_number           218
_space_group_name_Hall           'P -4n 2 3'
_space_group_name_H-M_alt        'P -4 3 n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-20 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.4934(5)
_cell_length_b                   21.4934(5)
_cell_length_c                   21.4934(5)
_cell_measurement_reflns_used    9196
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      67.35
_cell_measurement_theta_min      4.11
_cell_volume                     9929.2(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34324
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.524
_diffrn_reflns_theta_max         66.524
_diffrn_reflns_theta_min         5.040
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0669 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.8672.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.948
_exptl_crystal_description       'square pyramid'
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 1235 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2916
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0644P)^2^+1.4289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                2806
_reflns_number_total             2916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ta09406f2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        9929.2(7)
_cod_original_formula_sum        'C24 H17 Al3 N3 O17.50'
_cod_database_code               7236389
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.986
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              58159
_shelx_hkl_checksum              93612
_shelx_fab_checksum              48069