Uncommon thioether-modified metal‒organic frameworks with unique selective CO2 sorption and efficient catalytic conversion
Wang, Wen-Juan; Liu, Jiao; Yan, Yang-Tian; Yang, Xiao-Li; Zhang, Wen-Yan; Yang, Guo-Ping; Wang, Yao-Yu; CrystEngComm 23 (2021) 1447–1454; doi:10.1039/D0CE01784A

data_7241993
_publ_section_title
;
 Uncommon thioether-modified metal--organic frameworks with unique
 selective CO2 sorption and efficient catalytic conversion
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1447
_journal_page_last               1454
_journal_paper_doi               10.1039/D0CE01784A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C26 H18 Cu2 N2 O7 S'
_chemical_formula_sum            'C26 H18 Cu2 N2 O7 S'
_chemical_formula_weight         629.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-11-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-26 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                75.796(3)
_cell_angle_beta                 69.498(4)
_cell_angle_gamma                67.431(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7683(13)
_cell_length_b                   12.9615(15)
_cell_length_c                   13.7053(16)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.24
_cell_volume                     1640.8(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38901
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         2.492
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1409 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.8171. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+2.7959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5419
_reflns_number_total             5997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01784a2.cif
_cod_data_source_block           mo_20191115wej_cu_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7241993--7241994.cif.'
_cod_database_code               7241993
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C21(H21), C8(H8), C18(H18), C23(H23), C22(H22), C25(H25), C26(H26),
 C15(H15), C2(H2), C16(H16), C17(H17), C3(H3), C6(H6), C5(H5)
;
_shelx_res_checksum              41833
_shelx_fab_checksum              22499
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'