Porphyrin-silver acetylide cluster catalysts with dual active sites for the electrochemical reduction of CO<sub>2</sub>.
Curet, Leonard; Foix, Dominique; Palomares, Emilio; Billon, Laurent; Viterisi, Aurelien; Chemical communications (Cambridge, England) 60 (2024) 10168–10171; doi:10.1039/d4cc03836c

data_7133567
_publ_section_title
;
 Porphyrin-silver acetylide cluster catalysts with dual active sites for
 the electrochemical reduction of CO<sub>2</sub>.
;
_journal_issue                   74
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10168
_journal_page_last               10171
_journal_paper_doi               10.1039/d4cc03836c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C104 H56 Fe2 N8 O'
_chemical_formula_weight         1545.26
_chemical_name_systematic        LC105
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-07-30 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_reflns_used    39196
_cell_measurement_temperature    100(2)
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_cell_volume                     8232.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics
'shelXle (H\"ubschle, Sheldrick and Dittirch, 2011)'
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_computing_structure_solution    Sir2019
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_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
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_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            85532
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.828
_diffrn_reflns_theta_min         4.461
_diffrn_source                   'Microfocus rotating anode X-ray tube'
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_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       Block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+6.9719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9616
_reflns_number_total             12077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03836c2.cif
_cod_data_source_block           LC105LT
_cod_depositor_comments          'Adding full bibliography for 7133567.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7133567
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              16813
_shelx_hkl_checksum              42533