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_4126771
_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 O5 S4'
_chemical_formula_sum            'C30 H16 Co O5 S4'
_chemical_formula_weight         643.63
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.921(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.8423(6)
_cell_length_b                   12.3007(5)
_cell_length_c                   25.9703(12)
_cell_measurement_reflns_used    6959
_cell_measurement_temperature    93
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.28
_cell_volume                     3780.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
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_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
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_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
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_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
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_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            34815
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_diffrn_reflns_theta_max         30.698
_diffrn_reflns_theta_min         2.281
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308.00
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_exptl_crystal_size_min          0.100
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10348
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_refine_ls_R_factor_all          0.1664
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0936P)^2^+4.9845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           1
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