Optimizing Pore Space for Flexible-Robust Metal-Organic Framework to Boost Trace Acetylene Removal.
Wang, Jun; Zhang, Yan; Zhang, Peixin; Hu, Jianbo; Lin, Rui-Biao; Deng, Qiang; Zeng, Zheling; Xing, Huabin; Deng, Shuguang; Chen, Banglin; Journal of the American Chemical Society 142 (2020) 9744–9751; doi:10.1021/jacs.0c02594

data_4134962
_publ_section_title
;
 Optimizing Pore Space for Flexible-Robust Metal-Organic Framework to
 Boost Trace Acetylene Removal.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9744
_journal_page_last               9751
_journal_paper_doi               10.1021/jacs.0c02594
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C20 H28 Cu F6 N4 O6 S2 Si'
_chemical_formula_weight         690.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.040(4)
_cell_length_b                   9.9063(18)
_cell_length_c                   15.835(3)
_cell_measurement_reflns_used    3535
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.88
_cell_measurement_theta_min      6.33
_cell_volume                     2986.7(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7810
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        52.998
_diffrn_reflns_theta_max         52.998
_diffrn_reflns_theta_min         6.113
_exptl_absorpt_coefficient_mu    5.526
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1362
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1765P)^2^+5.7525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2390
_refine_ls_wR_factor_ref         0.2579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1062
_reflns_number_total             1362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c02594_si_001.cif
_cod_data_source_block           12_a_sq
_cod_depositor_comments
'Adding full bibliography for 4134961--4134962.cif.'
_cod_original_cell_volume        2986.8(10)
_cod_database_code               4134962
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.420
_shelx_estimated_absorpt_t_max   0.512
_shelx_res_checksum              66561
_shelx_hkl_checksum              69088