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_4003290
_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            'C14.45 H8 O6.89 Pb S'
_chemical_formula_weight         531.15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8815(16)
_cell_length_b                   13.035(3)
_cell_length_c                   19.371(4)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    110
_cell_measurement_theta_max      38.27
_cell_measurement_theta_min      3.13
_cell_volume                     1485.1(6)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
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_computing_molecular_graphics    NRCVAX
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_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.953
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.248
_diffrn_reflns_theta_min         3.620
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    11.535
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.3899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.376
_exptl_crystal_description       needle
_exptl_crystal_F_000             991
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.945
_refine_diff_density_min         -2.566
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         6085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0149P)^2^+0.6764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4962
_reflns_number_total             6085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b02239_si_002.cif
_cod_data_source_block           b16005
_cod_database_code               4003290
_shelx_estimated_absorpt_t_min   0.113
_shelx_estimated_absorpt_t_max   0.637
_shelx_res_checksum              34179
_shelx_hkl_checksum              12981