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_4003288
_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            'C14.05 H8 Cd O6.05 S'
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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
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.752(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.386(4)
_cell_length_b                   21.482(5)
_cell_length_c                   10.176(2)
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_cell_measurement_temperature    110
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_computing_cell_refinement       SAINT
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_computing_molecular_graphics    NRCVAX
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_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_max 0.981
_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  0.0613
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.437
_diffrn_reflns_theta_min         3.596
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.049
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         9113
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.1513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
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_reflns_number_gt                6514
_reflns_number_total             9113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b02239_si_004.cif
_cod_data_source_block           b15364
_cod_original_cell_volume        2916.2(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4003288
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              31180
_shelx_hkl_checksum              73677