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_4126773
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C60 H32 Co2 O8 S8'
_chemical_formula_sum            'C60 H32 Co2 O8 S8'
_chemical_formula_weight         1255.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.105(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.2611(11)
_cell_length_b                   12.2636(11)
_cell_length_c                   21.838(3)
_cell_measurement_reflns_used    3134
_cell_measurement_temperature    173
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.66
_cell_volume                     2977.9(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0804
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.910
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_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.348
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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
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1276.00
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_exptl_crystal_size_mid          0.100
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_refine_diff_density_min         -0.81
_refine_ls_abs_structure_details
;
 No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_number_reflns         9714
_refine_ls_number_restraints     1003
_refine_ls_R_factor_all          0.1822
_refine_ls_R_factor_gt           0.1264
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2998
_refine_ls_wR_factor_ref         0.3339
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5875
_reflns_number_total             9714
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_database_code               4126773
_shelx_res_checksum              93138
_shelx_hkl_checksum              92537
_shelx_fab_checksum              190