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_7062373
_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 H101 Fe2 N6 P4 Ru, 4(F6 P)'
_chemical_formula_sum            'C96 H101 F24 Fe2 N6 P8 Ru'
_chemical_formula_weight         2255.35
_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
_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                80.0220(10)
_cell_angle_beta                 80.4080(10)
_cell_angle_gamma                76.5650(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1182(2)
_cell_length_b                   14.2919(2)
_cell_length_c                   29.4846(3)
_cell_measurement_reflns_used    33787
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.9800
_cell_measurement_theta_min      2.6660
_cell_volume                     5649.14(13)
_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 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.972
_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     59.00 144.00   0.50    0.27    --   76.11  57.00   0.00  170
  2  \w     62.00 148.00   0.50    0.27    --   76.11  57.00 -30.00  172
  3  \w     81.00 145.00   0.50    0.27    --   76.11 125.00 -90.00  128
  4  \w     53.00  82.00   0.50    0.27    --   76.11  38.00  90.00   58
  5  \w     97.00 148.00   0.50    0.27    --   76.11  38.00  90.00  102
  6  \w    -20.00   6.00   0.50    0.07    --   -0.94  38.00 -30.00   52
  7  \w     12.00  76.00   0.50    0.07    --   -0.94  38.00 -30.00  128
  8  \w     23.00  86.00   0.50    0.27    --   76.11-125.00-150.00  126
  9  \w     26.00  88.00   0.50    0.27    --   76.11-125.00 -30.00  124
 10  \w   -110.00 -20.00   0.50    0.27    --  -77.99 125.00 150.00  180
 11  \w   -105.00 -36.00   0.50    0.27    --  -77.99  77.00 120.00  138
 12  \w    -35.00  -8.00   0.50    0.27    --  -77.99  57.00  30.00   54
 13  \w    -92.00 -26.00   0.50    0.27    --  -77.99  57.00 150.00  132
 14  \w    -70.00 -12.00   0.50    0.27    --  -77.99  38.00 120.00  116
 15  \w    -94.00 -68.00   0.50    0.27    --  -77.99  57.00  30.00   52
 16  \w   -110.00 -54.00   0.50    0.27    --  -77.99 125.00 -30.00  112
 17  \w   -109.00 -22.00   0.50    0.27    --  -77.99 125.00-150.00  174
 18  \w    -72.00 -16.00   0.50    0.07    --   -0.94 -57.00-180.00  112
 19  \w    -10.00  21.00   0.50    0.07    --   -0.94 -57.00-180.00   62
 20  \w      1.00  33.00   0.50    0.07    --   -0.94 -99.00  60.00   64
 21  \w   -147.00 -83.00   0.50    0.27    --  -77.99-125.00  90.00  128
 22  \w   -122.00 -88.00   0.50    0.27    --  -77.99 -99.00 150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Synergy Custom(Liquid MetalJet D2+)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0482606000
_diffrn_orient_matrix_UB_12      -0.0862726000
_diffrn_orient_matrix_UB_13      -0.0121221000
_diffrn_orient_matrix_UB_21      -0.0838936000
_diffrn_orient_matrix_UB_22      -0.0169380000
_diffrn_orient_matrix_UB_23      -0.0090446000
_diffrn_orient_matrix_UB_31      0.0176747000
_diffrn_orient_matrix_UB_32      0.0416877000
_diffrn_orient_matrix_UB_33      -0.0439975000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            63857
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.080
_diffrn_reflns_theta_min         2.669
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    3.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55284
_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            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             2302
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1242
_refine_ls_number_reflns         24880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+7.4215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21066
_reflns_number_total             24880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj06104j2.cif
_cod_data_source_block           a_sq_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7062365--7062373.cif.'
_cod_database_code               7062373
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N P Cl Fe Ru F'
_chemical_oxdiff_usercomment     'C H O N P Cl Fe Ru F'
_shelx_estimated_absorpt_t_max   0.673
_shelx_estimated_absorpt_t_min   0.505
_reflns_odcompleteness_completeness 99.50
_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:
 C031(H031), C03E(H03G), C03K(H03O)
2.b Secondary CH2 refined with riding coordinates:
 C01H(H01B,H01G), C01I(H01H,H01I), C023(H02A,H02B), C02B(H02D,H02E)
2.c Aromatic/amide H refined with riding coordinates:
 C015(H015), C016(H016), C01A(H01A), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01J(H01J), C01K(H01K), C01M(H01M), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01T(H01T), C01V(H01V), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C022(H022), C024(H024), C025(H025), C027(H027),
 C028(H028), C029(H029), C02A(H02C), C02C(H02F), C02D(H02G), C02G(H02H),
 C02H(H02I), C02I(H02J), C02J(H02K), C02K(H02L), C02M(H02M), C02N(H02N),
 C02O(H02O), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U),
 C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030),
 C032(H032), C033(H033), C034(H034), C035(H035), C036(H036), C038(H038),
 C039(H039), C03A(H03A), C03B(H03B), C03D(H03F), C03F(H03H), C03G(H03I),
 C03H(H03J), C03J(H03N), C03L(H03P), C03P(H03T), C03T(H03X), C03U(H03Y)
2.d Idealised Me refined as rotating group:
 C03C(H03C,H03D,H03E), C03I(H03K,H03L,H03M), C03N(H03Q,H03R,H03S), C03R(H03U,
 H03V,H03W), C03V(H03Z,H,HA), C03W(H03,HB,HC), C03X(H1,HD,HE), C03Z(H2,HF,HG)
;
_shelx_res_checksum              45671
_shelx_fab_checksum              74555
_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 1.688
_oxdiff_exptl_absorpt_empirical_full_min 0.536