Influence of a neighbouring Cu centre on electro- and photocatalytic CO<sub>2</sub> reduction by Fe-Mabiq.
Rickmeyer, Kerstin; Huber, Matthias; Hess, Corinna R.; Chemical communications (Cambridge, England) 60 (2024) 819–822; doi:10.1039/d3cc04777f

data_7132481
_publ_section_title
;
 Influence of a neighbouring Cu centre on electro- and photocatalytic
 CO<sub>2</sub> reduction by Fe-Mabiq.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              819
_journal_page_last               822
_journal_paper_doi               10.1039/d3cc04777f
_journal_volume                  60
_journal_year                    2024
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C37 H39 Fe N10, C F3 O3 S'
_chemical_formula_sum            'C38 H39 F3 Fe N10 O3 S'
_chemical_formula_weight         828.70
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-07-26 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.269(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8059(19)
_cell_length_b                   16.387(2)
_cell_length_c                   20.403(3)
_cell_measurement_reflns_used    9655
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.3139
_cell_measurement_theta_min      2.4160
_cell_volume                     4130.4(10)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' Bruker Photon-100 CMOS '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            207033
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.822
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.102
_platon_squeeze_details
;
The unit cell contains 1.75 disordered molecules of acetonitrile which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         7259
_refine_ls_number_restraints     631
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0823P)^2^+5.7089P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                6613
_reflns_number_total             7259
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d3cc04777f2.cif
_cod_data_source_block           hubma15_femotf_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7132480--7132481.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7132481
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              74175
_shelx_hkl_checksum              99902
_shelx_fab_checksum              86450