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_7715026
_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 Ag0.667 N4 O0.167, 0.333(N O3)'
_chemical_formula_sum            'C19 H14 Ag0.67 N4.33 O1.17'
_chemical_formula_weight         393.59
_space_group_crystal_system      cubic
_space_group_IT_number           218
_space_group_name_Hall           'P -4n 2 3'
_space_group_name_H-M_alt        'P -4 3 n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-11-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-12-02 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.2542(3)
_cell_length_b                   17.2542(3)
_cell_length_c                   17.2542(3)
_cell_measurement_reflns_used    4798
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      46.65
_cell_measurement_theta_min      3.15
_cell_volume                     5136.70(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15859
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.567
_diffrn_reflns_theta_min         3.151
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.483
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1034 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.8425.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Flack x determined using 382 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1885
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0662
_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^)+(0.1244P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.2005
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                1148
_reflns_number_total             1885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04056a2.cif
_cod_data_source_block           Ag-MOF1
_cod_depositor_comments
'Adding full bibliography for 7715026--7715027.cif.'
_cod_original_cell_volume        5136.7(3)
_cod_database_code               7715026
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.688
_shelx_estimated_absorpt_t_min   0.593
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O4-N3 = O3-N3 = O2-N3
 1.25 with sigma of 0.01
 O3-O4 \\sim O4-O2 \\sim O3-O2
 with sigma of 0.02
3. Restrained planarity
 O2, O3, O4, N3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O2 \\sim O3 \\sim O4 \\sim N3: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O2(0.16667) O3(0.16667) O4(0.16667) N3(0.16667)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9)
;
_shelx_res_checksum              91003
_olex2_submission_special_instructions 'No special instructions were received'