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_4134961
_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_moiety         'C20 H16 Cu F6 N4 S2 Si, C2 H2, 8(H O0.5)'
_chemical_formula_sum            'C22 H26 Cu F6 N4 O4 S2 Si'
_chemical_formula_weight         680.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8817(6)
_cell_length_b                   19.0615(15)
_cell_length_c                   7.8770(5)
_cell_measurement_reflns_used    1746
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      53.81
_cell_measurement_theta_min      4.04
_cell_volume                     1483.71(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      189.96
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0787
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4574
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.013
_diffrn_reflns_theta_min         4.035
_exptl_absorpt_coefficient_mu    5.505
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.2782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         800
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0669
_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^)+(0.1450P)^2^+0.5947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                668
_reflns_number_total             800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c02594_si_002.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 4134961--4134962.cif.'
_cod_database_code               4134961
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.583
_shelx_estimated_absorpt_t_min   0.421
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
F4 \\sim F3: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
F2 \\sim F3: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
F1 \\sim F3: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 F2, F3, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: C6(0.25) H6(0.25) C2(0.5) H2(0.5) C3(0.5) H3(0.5) O2(0.25)
 H2A(0.25) H2B(0.25) C4(0.5) H4(0.5) C5(0.5) H5(0.5) F4(0.125) F2(0.125)
 F3(0.25)
5.a Everything fixed:
 O2
5.b Riding coordinates:
 C6(H6), O1(H1), O2(H2A,H2B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
;
_shelx_res_checksum              82465
_shelx_hkl_checksum              16459
_olex2_submission_special_instructions 'No special instructions were received'