MMCT energy change in cyanidometal-bridged trinuclear complexes by changing the ligand electron donating ability
Qian, Wang; Liu, Xiao-Lin; Tan, Bing-Chang; Song, Ying; Jiang, Long-Long; Wu, Xin-Tao; Sheng, Tian-Lu; New Journal of Chemistry 47 (2023) 7134–7142; doi:10.1039/D2NJ06104J

data_7062365
_publ_section_title
;
 MMCT energy change in cyanidometal-bridged trinuclear complexes by
 changing the ligand electron donating ability
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7134
_journal_page_last               7142
_journal_paper_doi               10.1039/D2NJ06104J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C96 H102 Fe2 N6 P4 Ru, 2(F6 P)'
_chemical_formula_sum            'C96 H102 F12 Fe2 N6 P6 Ru'
_chemical_formula_weight         1966.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-10-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-12-14 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.9010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8590(2)
_cell_length_b                   29.1427(5)
_cell_length_c                   25.1916(4)
_cell_measurement_reflns_used    42529
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      60.3520
_cell_measurement_theta_min      2.0080
_cell_volume                     10120.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_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 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     87.00 145.00   0.50    0.13    --   71.86  97.00-175.00  116
  2  \w     79.00 145.00   0.50    0.13    --   71.86 125.00-150.00  132
  3  \w     57.00 146.00   0.50    0.13    --   71.86  38.00   0.00  178
  4  \w     56.00 145.00   0.50    0.13    --   71.86  57.00 150.00  178
  5  \w    -16.00  32.00   0.50    0.05    --   -1.56 -97.00  77.00   96
  6  \w     20.00 109.00   0.50    0.13    --   71.86-125.00  90.00  178
  7  \w     -1.00 105.00   0.50    0.13    --   71.86 -97.00  77.00  212
  8  \w     -2.00  70.00   0.50    0.13    --   71.86 -38.00  90.00  144
  9  \w     -2.00  87.00   0.50    0.13    --   71.86 -19.00  90.00  178
 10  \w    -74.00  22.00   0.50    0.05    --   -1.56 -77.00   0.00  192
 11  \w   -148.00 -87.00   0.50    0.13    --  -74.99 -97.00  77.00  122
 12  \w    -35.00  17.00   0.50    0.05    --   -1.56  97.00-175.00  104
 13  \w   -105.00  -2.00   0.50    0.13    --  -74.99  97.00-175.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0656508000
_diffrn_orient_matrix_UB_12      -0.0283645000
_diffrn_orient_matrix_UB_13      -0.0251659000
_diffrn_orient_matrix_UB_21      -0.0254306000
_diffrn_orient_matrix_UB_22      0.0327002000
_diffrn_orient_matrix_UB_23      -0.0361130000
_diffrn_orient_matrix_UB_31      0.0669652000
_diffrn_orient_matrix_UB_32      -0.0153928000
_diffrn_orient_matrix_UB_33      -0.0303243000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'micro-focus metaljet'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58896
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        52.929
_diffrn_reflns_theta_max         52.929
_diffrn_reflns_theta_min         2.022
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    3.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         17029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0683
_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^)+(0.1299P)^2^+18.5478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.1979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14471
_reflns_number_total             17029
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj06104j2.cif
_cod_data_source_block           iprpy-cn-cpfe_sq_sq
_cod_depositor_comments
'Adding full bibliography for 7062365--7062373.cif.'
_cod_database_code               7062365
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Ru Cl Fe'
_chemical_oxdiff_usercomment     'C H O N Ru Cl Fe'
_shelx_estimated_absorpt_t_max   0.690
_shelx_estimated_absorpt_t_min   0.490
_reflns_odcompleteness_completeness 93.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  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:
 C39(H39), C47(H47), C55(H55), C63(H63)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C83(H83A,H83B), C84(H84A,H84B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C72(H72), C45(H45), C19(H19), C78(H78), C38(H38), C73(H73), C46(H46),
 C37(H37), C68(H68), C50(H50), C67(H67), C51(H51), C29(H29), C81(H81), C66(H66),
  C80(H80), C82(H82), C35(H35), C6(H6), C34(H34), C70(H70), C7(H7), C24(H24),
 C59(H59), C13(H13), C9(H9), C53(H53), C15(H15), C5(H5), C62(H62), C16(H16),
 C76(H76), C23(H23), C58(H58), C33(H33), C4(H4), C79(H79), C54(H54), C75(H75),
 C42(H42), C30(H30), C17(H17), C31(H31), C43(H43), C27(H27), C69(H69), C12(H12),
  C74(H74), C61(H61), C3(H3), C86(H86), C10(H10), C32(H32), C18(H18), C92(H92),
 C11(H11), C26(H26), C94(H94), C25(H25), C95(H95), C90(H90), C96(H96), C88(H88),
  C89(H89), C93(H93), C87(H87)
2.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C56(H56A,H56B,H56C), C48(H48A,H48B,H48C), C64(H64A,H64B,
 H64C), C49(H49A,H49B,H49C), C57(H57A,H57B,H57C), C40(H40A,H40B,H40C), C65(H65A,
 H65B,H65C)
;
_shelx_res_checksum              80972
_shelx_fab_checksum              75354
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.232
_oxdiff_exptl_absorpt_empirical_full_min 0.448