Cooperative Bond Scission in a Soft Porous Crystal Enables Discriminatory Gate-Opening for Ethylene over Ethane.
Sen, Susan; Hosono, Nobuhiko; Zheng, Jia-Jia; Kusaka, Shinpei; Matsuda, Ryotaro; Sakaki, Shigeyoshi; Kitagawa, Susumu; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b10110

data_4126770
_publ_section_title
;
 Cooperative Bond Scission in a Soft Porous Crystal Enables Discriminatory
 Gate-Opening for Ethylene over Ethane.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10110
_journal_year                    2017
_chemical_formula_moiety         'C30 H16 Co O4 S4'
_chemical_formula_sum            'C30 H16 Co O4 S4'
_chemical_formula_weight         627.63
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 104.319(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.188(7)
_cell_length_b                   12.335(7)
_cell_length_c                   20.076(12)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.03
_cell_volume                     2684(3)
_computing_cell_refinement       PROCESS-AUTO
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_computing_molecular_graphics    'CrystalStructure 4.2.5'
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_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Unknown CCD'
_diffrn_measurement_method       \w
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_diffrn_reflns_av_R_equivalents  0.1906
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        24.865
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            brown
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1276.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
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_refine_ls_number_reflns         6150
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_refine_ls_R_factor_gt           0.1563
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0857P)^2^+10.2354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3277
_refine_ls_wR_factor_ref         0.3815
_reflns_Friedel_coverage         0.000
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