Silver frameworks based on a tetraphenylethylene-imidazole ligand for electrocatalytic reduction of CO<sub>2</sub> to CO.
Wang, Yu-Jie; Qiu, Zhao-Feng; Zhang, Ya; Wang, Fang-Fang; Zhao, Yue; Sun, Wei-Yin; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3685–3689; doi:10.1039/d3dt04056a

data_7715027
_publ_section_title
;
 Silver frameworks based on a tetraphenylethylene-imidazole ligand for
 electrocatalytic reduction of CO<sub>2</sub> to CO.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3685
_journal_page_last               3689
_journal_paper_doi               10.1039/d3dt04056a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C19 H14 Ag N4, C F3 O3 S'
_chemical_formula_sum            'C20 H14 Ag F3 N4 O3 S'
_chemical_formula_weight         555.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-02 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.6310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9254(4)
_cell_length_b                   14.9602(5)
_cell_length_c                   11.7909(4)
_cell_measurement_reflns_used    6126
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.812
_cell_measurement_theta_min      4.087
_cell_volume                     2135.14(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9034
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.906
_diffrn_reflns_theta_min         4.087
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.090
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1303 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.6010.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0925P)^2^+10.9493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1755
_reflns_number_total             2024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04056a2.cif
_cod_data_source_block           Ag-MOF2
_cod_depositor_comments
'Adding full bibliography for 7715026--7715027.cif.'
_cod_original_cell_volume        2135.13(12)
_cod_database_code               7715027
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.554
_shelx_estimated_absorpt_t_min   0.483
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(H8A)=Sof(C6A)=
 Sof(H6A)=1-FVAR(1)
 Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C5A(H5A), C9A(H9A), C8A(H8A), C6A(H6A),
 C6(H6), C8(H8), C9(H9)
3.b Fitted hexagon refined as free rotating group:
 C5A(C4A,C9A,C8A,C7,C6A)
;
_shelx_res_checksum              57157
_olex2_submission_special_instructions 'No special instructions were received'