Understanding The Fascinating Origins of CO2 Adsorption and Dynamics in MOFs
Chen, Shoushun; Lucier, Bryan E.G.; Boyle, Paul D.; Huang, Yining; Chemistry of Materials 28 (2016) 5829–; doi:10.1021/acs.chemmater.6b02239

data_4003291
_publ_section_title
;
 Understanding The Fascinating Origins of CO2 Adsorption and Dynamics in
 MOFs
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5829
_journal_paper_doi               10.1021/acs.chemmater.6b02239
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C14 H8 Cd O6 S'
_chemical_formula_weight         416.66
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.756(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.376(3)
_cell_length_b                   21.481(5)
_cell_length_c                   10.1680(17)
_cell_measurement_reflns_used    9563
_cell_measurement_temperature    110
_cell_measurement_theta_max      44.56
_cell_measurement_theta_min      2.76
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_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
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_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       44
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         47.953
_diffrn_reflns_theta_min         3.598
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  0.7494
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
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_refine_diff_density_max         1.262
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_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         13380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+0.7972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0560
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_reflns_number_gt                10605
_reflns_number_total             13380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b02239_si_005.cif
_cod_data_source_block           b15350
_cod_original_cell_volume        2911.6(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4003291
_shelx_estimated_absorpt_t_min   0.634
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              28014
_shelx_hkl_checksum              7603