A microporous MOF with polar pore surface exhibiting excellent selective adsorption of CO2 from CO2-N2 and CO2-CH4 gas mixture with high CO2 loading
Pal, Arun; Chand, Santanu; Elahi, Syed Meheboob; Das, Madhab C.; Dalton Trans.  (2017) –; doi:10.1039/C7DT03341A

data_7044443
_publ_section_title
;
 A microporous MOF with polar pore surface exhibiting excellent selective
 adsorption of CO2 from CO2-N2 and CO2-CH4 gas mixture with high CO2
 loading
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03341A
_journal_year                    2017
_chemical_formula_sum            'C21 H15 N2 O6 S Zn'
_chemical_formula_weight         488.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-04 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                79.504(6)
_cell_angle_beta                 72.656(6)
_cell_angle_gamma                69.425(6)
_cell_formula_units_Z            2
_cell_length_a                   9.1721(8)
_cell_length_b                   11.5764(11)
_cell_length_c                   12.8822(12)
_cell_measurement_reflns_used    3203
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      3.30
_cell_volume                     1217.8(2)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      298(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.1497
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17447
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.378
_diffrn_reflns_theta_min         3.469
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6116
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       needle
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0658
_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^)+(0.0762P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3103
_reflns_number_total             5992
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03341a2.cif
_cod_data_source_block           IITKGP-5
_cod_database_code               7044443
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              21752