Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes
Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake; The Journal of Physical Chemistry A  (2021) –; doi:10.1021/acs.jpca.1c02032

data_1562052
_publ_section_title
;
 Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a
 Series of [Fe2Co2] Molecular Square Complexes
;
_journal_name_full               'The Journal of Physical Chemistry A'
_journal_paper_doi               10.1021/acs.jpca.1c02032
_journal_year                    2021
_chemical_formula_moiety
'C80 H84 B2 Co2 Fe2 N34 O4, 2(B F4), 2(C3 H7 N O)'
_chemical_formula_sum            'C86 H98 B4 Co2 F8 Fe2 N36 O6'
_chemical_formula_weight         2156.80
_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   geom
_atom_sites_solution_primary     iterative
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;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
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_cell_length_b                   13.4982(8)
_cell_length_c                   17.3464(11)
_cell_measurement_reflns_used    4826
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.32
_cell_volume                     3009.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      280(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.954
_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  0.1100
_diffrn_reflns_av_unetI/netI     0.2009
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_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         1.536
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
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_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
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_refine_ls_extinction_coef       0.0028(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1065P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5591
_reflns_number_total             17503
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Complex3_280K
_cod_database_code               1562052
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C30(H30), C25(H25), C26(H26), C37(H37), C39(H39), C28(H28),
 C15(H15), C5(H5), C19(H19), C35(H35), C31(H31), C20(H20), C36(H36), C10(H10),
 C43(H43)
2.d X=CH2 refined with riding coordinates:
 C40(H40A,H40B), C38(H38A,H38B), C29(H29A,H29B), C27(H27A,H27B)
2.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C17(H17A,H17B,
 H17C), C7(H7A,H7B,H7C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              38225
_shelx_hkl_checksum              70763
_shelx_fab_checksum              43188
_olex2_submission_special_instructions 'No special instructions were received'