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_7062371
_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         'C104 H116 Fe2 N6 P4 Ru, 4(F6 P)'
_chemical_formula_sum            'C104 H116 F24 Fe2 N6 P8 Ru'
_chemical_formula_weight         2366.55
_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
_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                94.4230(10)
_cell_angle_beta                 91.3690(10)
_cell_angle_gamma                113.6670(10)
_cell_formula_units_Z            2
_cell_length_a                   13.04330(10)
_cell_length_b                   15.3889(2)
_cell_length_c                   32.7979(4)
_cell_measurement_reflns_used    37243
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.8980
_cell_measurement_theta_min      2.3750
_cell_volume                     6000.76(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)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.976
_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     94.00 149.00   0.50    0.07    --   76.11 121.00  71.00  110
  2  \w     80.00 150.00   0.50    0.07    --   76.11 125.00 -60.00  140
  3  \w     61.00 140.00   0.50    0.07    --   76.11 152.00-128.00  158
  4  \w     53.00 150.00   0.50    0.07    --   76.11  57.00  60.00  194
  5  \w      0.00  61.00   0.50    0.07    --   76.11 -38.00-180.00  122
  6  \w     58.00  83.00   0.50    0.07    --   76.11-152.00-170.00   50
  7  \w     51.00 106.00   0.50    0.07    --   76.11-121.00 -10.00  110
  8  \w     61.00 104.00   0.50    0.07    --   76.11 -77.00   0.00   86
  9  \w     40.00  70.00   0.50    0.07    --   76.11 -57.00 -60.00   60
 10  \w    -90.00  -5.00   0.50    0.07    --  -77.99  77.00 -90.00  170
 11  \w    -83.00 -15.00   0.50    0.07    --  -77.99  57.00 -90.00  136
 12  \w    -70.00  -1.00   0.50    0.07    --  -77.99  38.00  30.00  138
 13  \w    -95.00 -36.00   0.50    0.07    --  -77.99  57.00  90.00  118
 14  \w    -64.00  -4.00   0.50    0.07    --  -77.99  38.00  60.00  120
 15  \w    -22.00  73.00   0.50    0.05    --   -0.94  57.00 -30.00  190
 16  \w     -1.00  69.00   0.50    0.05    --   -0.94  57.00-120.00  140
 17  \w   -130.00 -65.00   0.50    0.07    --  -77.99 152.00-128.00  130
 18  \w   -106.00 -66.00   0.50    0.07    --  -77.99 121.00  71.00   80
 19  \w   -112.00 -74.00   0.50    0.07    --  -77.99 125.00 150.00   76
 20  \w     -7.00  28.00   0.50    0.05    --   -0.94 -99.00 150.00   70
 21  \w     -8.00  24.00   0.50    0.05    --   -0.94 -99.00-180.00   64
 22  \w   -131.00 -99.00   0.50    0.07    --  -77.99 -38.00-150.00   64
 23  \w   -151.00 -93.00   0.50    0.07    --  -77.99 -99.00 -60.00  116
 24  \w   -152.00 -89.00   0.50    0.07    --  -77.99-121.00 -10.00  126
 25  \w   -151.00 -79.00   0.50    0.07    --  -77.99-125.00  30.00  144
 26  \w    -94.00 -62.00   0.50    0.07    --  -77.99-152.00-170.00   64
;
_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      0.0051540000
_diffrn_orient_matrix_UB_12      0.0399406000
_diffrn_orient_matrix_UB_13      -0.0351790000
_diffrn_orient_matrix_UB_21      -0.0445333000
_diffrn_orient_matrix_UB_22      -0.0866446000
_diffrn_orient_matrix_UB_23      -0.0206324000
_diffrn_orient_matrix_UB_31      -0.1029692000
_diffrn_orient_matrix_UB_32      -0.0026441000
_diffrn_orient_matrix_UB_33      0.0044752000
_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  0.0575
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            83344
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.056
_diffrn_reflns_theta_min         3.081
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18087
_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 brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1322
_refine_ls_number_reflns         26508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0823P)^2^+4.4576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22170
_reflns_number_total             26508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj06104j2.cif
_cod_data_source_block           a_sq_sq_sq
_cod_depositor_comments
'Adding full bibliography for 7062365--7062373.cif.'
_cod_original_cell_volume        6000.76(12)
_cod_database_code               7062371
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C N O F Cl Zn P'
_chemical_oxdiff_usercomment     'C N O F Cl Zn P'
_shelx_estimated_absorpt_t_max   0.706
_shelx_estimated_absorpt_t_min   0.651
_reflns_odcompleteness_completeness 99.89
_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:
 C025(H025), C028(H028), C02W(H02), C03N(H03Y)
2.b Secondary CH2 refined with riding coordinates:
 C02F(H02N,H02O), C02N(H02R,H02S), C02S(H02X,H02Y), C031(H03A,H03B)
2.c Aromatic/amide H refined with riding coordinates:
 C016(H016), C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01O(H01O), C01Q(H01Q), C01W(H01W), C01X(H01X),
 C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C023(H023), C027(H027),
 C02A(H02G), C02B(H02H), C02C(H02I), C02D(H02J), C02L(H02P), C02M(H02Q),
 C02P(H02T), C02U(H02Z), C02X(H1), C02Y(H2), C02Z(H3), C030(H030), C032(H032),
 C034(H034), C038(H038), C03B(H03I), C03C(H03J), C03D(H03K), C03E(H03L),
 C03F(H03M), C03G(H03N), C03H(H03O), C03I(H03P), C03K(H03T), C03L(H03U),
 C03U(H4), C03V(H5), C03W(H6), C03Z(H9), C042(H042), C046(H046), C049(H049)
2.d Idealised Me refined as rotating group:
 C022(H02A,H02B,H02C), C024(H02D,H02E,H02F), C02E(H02K,H02L,H02M), C02R(H02U,
 H02V,H02W), C036(H03C,H03D,H03E), C037(H03F,H03G,H03H), C03J(H03Q,H03R,H03S),
 C03M(H03V,H03W,H03X), C03O(H03Z,H,HA), C03R(H03,HB,HC), C03X(H7,HD,HE),
 C03Y(H8,HF,HG), C040(H04A,H04B,H04C), C043(H04D,H04E,H04F), C044(H04G,H04H,
 H04I), C045(H04J,H04K,H04L)
;
_shelx_res_checksum              56491
_shelx_fab_checksum              13779
_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 2.844
_oxdiff_exptl_absorpt_empirical_full_min 0.437