A Robust Sulfonate-Based Metal‒Organic Framework with Permanent Porosity for Efficient CO2 Capture and Conversion
Zhang, Guiyang; Wei, Guangfeng; Liu, Zhipan; Oliver, Scott R. J.; Fei, Honghan; Chemistry of Materials 28 (2016) 6276–; doi:10.1021/acs.chemmater.6b02511

data_4003296
_publ_section_title
;
 A Robust Sulfonate-Based Metal--Organic Framework with Permanent Porosity
 for Efficient CO2 Capture and Conversion
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6276
_journal_paper_doi               10.1021/acs.chemmater.6b02511
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C29.33 H26.67 Cu1.33 N5.33 O8 S2.67'
_chemical_formula_weight         752.11
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.931(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   22.28(2)
_cell_length_b                   22.20(2)
_cell_length_c                   11.198(10)
_cell_measurement_reflns_used    5967
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.173
_cell_measurement_theta_min      4.444
_cell_volume                     5538(9)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6496
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6761
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         6496
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                5653
_reflns_number_total             6496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm6b02511_si_002.cif
_cod_data_source_block           xsc09033
_cod_original_cell_volume        5539(9)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4003296