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_7062370
_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         'C106 H122 Fe2 N6 P4 Ru, 4(F6 P)'
_chemical_formula_sum            'C106 H122 F24 Fe2 N6 P8 Ru'
_chemical_formula_weight         2396.62
_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                106.982(2)
_cell_angle_beta                 101.5990(10)
_cell_angle_gamma                101.3990(10)
_cell_formula_units_Z            1
_cell_length_a                   12.48220(10)
_cell_length_b                   14.6612(3)
_cell_length_c                   17.9543(3)
_cell_measurement_reflns_used    22729
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      60.0570
_cell_measurement_theta_min      2.3500
_cell_volume                     2960.78(9)
_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      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_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   -108.00 -28.00   0.50    0.05    --  -77.99 125.00 -60.00  160
  2  \w    -95.00 -60.00   0.50    0.05    --  -77.99 125.00 120.00   70
  3  \w     73.00  99.00   0.50    0.05    --   76.11  38.00-180.00   52
  4  \w    103.00 153.00   0.50    0.05    --   76.11  38.00-180.00  100
  5  \w     93.00 121.00   0.50    0.05    --   76.11 106.00 132.00   56
  6  \w    -95.00 -69.00   0.50    0.05    --  -77.99 106.00 132.00   52
  7  \w    -92.00 -66.00   0.50    0.05    --  -77.99  57.00 -30.00   52
  8  \w    -12.00  40.00   0.50    0.05    --   -0.94  57.00  90.00  104
  9  \w     48.00  73.00   0.50    0.05    --   -0.94  57.00  90.00   50
 10  \w    -29.00  -4.00   0.50    0.05    --  -77.99  57.00 -30.00   50
 11  \w    -18.00  73.00   0.50    0.05    --   -0.94  57.00   0.00  182
 12  \w     22.00 110.00   0.50    0.05    --   76.11-125.00-120.00  176
 13  \w     31.00  99.00   0.50    0.05    --   76.11-106.00  34.00  136
 14  \w      4.00  96.00   0.50    0.05    --   76.11 -57.00-150.00  184
 15  \w      4.00  66.00   0.50    0.05    --   76.11 -38.00-150.00  124
 16  \w      2.00 104.00   0.50    0.05    --   76.11 -77.00  30.00  204
 17  \w     34.00  71.00   0.50    0.05    --   76.11 -38.00-120.00   74
 18  \w      7.00  34.00   0.50    0.05    --   76.11 -38.00  30.00   54
 19  \w      0.00  63.00   0.50    0.05    --   76.11 -38.00 120.00  126
 20  \w     -1.00  71.00   0.50    0.05    --   76.11 -38.00  60.00  144
 21  \w     31.00  57.00   0.50    0.05    --   76.11 -38.00 -90.00   52
 22  \w   -149.00 -61.00   0.50    0.05    --  -77.99 -19.00  60.00  176
 23  \w   -145.00-120.00   0.50    0.05    --  -77.99-106.00  34.00   50
 24  \w   -128.00-103.00   0.50    0.05    --  -77.99 -99.00 -90.00   50
 25  \w      1.00  34.00   0.50    0.05    --   -0.94 -99.00-120.00   66
 26  \w     -5.00  30.00   0.50    0.05    --   -0.94 -99.00-150.00   70
;
_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      -0.0051867000
_diffrn_orient_matrix_UB_12      -0.0881572000
_diffrn_orient_matrix_UB_13      0.0089737000
_diffrn_orient_matrix_UB_21      0.0039885000
_diffrn_orient_matrix_UB_22      0.0401710000
_diffrn_orient_matrix_UB_23      0.0780987000
_diffrn_orient_matrix_UB_31      -0.1136833000
_diffrn_orient_matrix_UB_32      -0.0217851000
_diffrn_orient_matrix_UB_33      -0.0201043000
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35853
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.114
_diffrn_reflns_theta_min         2.327
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    3.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35009
_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    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         13050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+2.5374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11430
_reflns_number_total             13050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj06104j2.cif
_cod_data_source_block           a_sq_sq
_cod_depositor_comments
'Adding full bibliography for 7062365--7062373.cif.'
_cod_database_code               7062370
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N P F Cl Ru Fe '
_chemical_oxdiff_usercomment     'C H N P F Cl Ru Fe '
_shelx_estimated_absorpt_t_max   0.702
_shelx_estimated_absorpt_t_min   0.570
_reflns_odcompleteness_completeness 99.99
_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:
 C01O(H01W), C01W(H5)
2.b Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C01G(H01J,H01K)
2.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C013(H013),
 C014(H014), C019(H019), C01A(H01C), C01C(H01D), C01D(H01E), C01E(H01F),
 C01I(H01O), C01K(H01S), C01L(H01T), C01M(H01U), C01N(H01V), C01Q(H01Z),
 C01S(H1), C01T(H2), C01U(H3), C01V(H4), C01X(H6), C01Y(H7), C01Z(H8),
 C020(H020), C021(H021), C024(H024)
2.d Idealised Me refined as rotating group:
 C01F(H01G,H01H,H01I), C01H(H01L,H01M,H01N), C01J(H01P,H01Q,H01R), C01P(H01X,
 H01Y,H), C01R(H01,HA,HB), C022(H02A,H02B,H02C), C023(H02D,H02E,H02F),
 C025(H02G,H02H,H02I), C026(H02J,H02K,H02L)
;
_shelx_res_checksum              74210
_shelx_fab_checksum              32129
_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 2.110
_oxdiff_exptl_absorpt_empirical_full_min 0.512