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_7062368
_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
'C98 H106 Fe2 N6 P4 Ru, 3(C H2 Cl2), 4(F6 P), C4 H10 O'
_chemical_formula_sum            'C105 H122 Cl6 F24 Fe2 N6 O P8 Ru'
_chemical_formula_weight         2613.31
_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     dual
_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                74.0600(10)
_cell_angle_beta                 77.9060(10)
_cell_angle_gamma                76.9500(10)
_cell_formula_units_Z            2
_cell_length_a                   15.78350(10)
_cell_length_b                   16.41900(10)
_cell_length_c                   24.0034(2)
_cell_measurement_reflns_used    50312
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      60.0470
_cell_measurement_theta_min      2.4740
_cell_volume                     5754.11(8)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_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     74.00 149.00   0.50    0.05    --   76.11  57.00  90.00  150
  2  \w    111.00 146.00   0.50    0.05    --   76.11  57.00 120.00   70
  3  \w     65.00 142.00   0.50    0.05    --   76.11  77.00  60.00  154
  4  \w     62.00 153.00   0.50    0.05    --   76.11  38.00 -30.00  182
  5  \w     85.00 110.00   0.50    0.05    --   76.11 141.00 125.00   50
  6  \w     79.00 150.00   0.50    0.05    --   76.11 125.00 -30.00  142
  7  \w     89.00 114.00   0.50    0.05    --   76.11 129.00 -46.00   50
  8  \w    119.00 150.00   0.50    0.05    --   76.11 125.00-180.00   62
  9  \w     33.00  73.00   0.50    0.05    --   -0.94  57.00 -90.00   80
 10  \w     28.00 111.00   0.50    0.05    --   76.11-129.00-120.00  166
 11  \w     29.00 118.00   0.50    0.05    --   76.11-141.00  67.00  178
 12  \w      3.00  39.00   0.50    0.05    --   -0.94 -99.00   0.00   72
 13  \w     -8.00  19.00   0.50    0.05    --   -0.94 -99.00-150.00   54
 14  \w     -8.00  34.00   0.50    0.05    --   -0.94 -99.00-180.00   84
 15  \w   -152.00 -89.00   0.50    0.05    --  -77.99 -99.00 -90.00  126
 16  \w    -95.00 -68.00   0.50    0.05    --  -77.99-141.00  67.00   54
 17  \w   -118.00 -86.00   0.50    0.05    --  -77.99-125.00 -60.00   64
 18  \w   -111.00 -86.00   0.50    0.05    --  -77.99-129.00-120.00   50
 19  \w    -62.00 -37.00   0.50    0.05    --  -77.99  38.00 -60.00   50
 20  \w    -36.00  -7.00   0.50    0.05    --  -77.99  77.00-150.00   58
 21  \w   -107.00 -15.00   0.50    0.05    --  -77.99  77.00 -30.00  184
 22  \w    -96.00  -8.00   0.50    0.05    --  -77.99  57.00 -30.00  176
 23  \w    -95.00  -8.00   0.50    0.05    --  -77.99  57.00 150.00  174
 24  \w   -107.00 -18.00   0.50    0.05    --  -77.99  77.00 150.00  178
 25  \w   -111.00 -79.00   0.50    0.05    --  -77.99 141.00 125.00   64
 26  \w   -115.00 -22.00   0.50    0.05    --  -77.99 129.00 -46.00  186
 27  \w    -72.00  28.00   0.50    0.05    --   -0.94 -77.00 -60.00  200
 28  \w    -74.00 -39.00   0.50    0.05    --   -0.94 -57.00-150.00   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      0.0853611000
_diffrn_orient_matrix_UB_12      0.0042619000
_diffrn_orient_matrix_UB_13      -0.0064257000
_diffrn_orient_matrix_UB_21      -0.0055144000
_diffrn_orient_matrix_UB_22      -0.0165960000
_diffrn_orient_matrix_UB_23      0.0583492000
_diffrn_orient_matrix_UB_31      0.0214937000
_diffrn_orient_matrix_UB_32      -0.0844978000
_diffrn_orient_matrix_UB_33      0.0025232000
_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  0.0422
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            84120
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.088
_diffrn_reflns_theta_min         1.685
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    4.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13170
_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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1390
_refine_ls_number_reflns         25572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0568P)^2^+7.7302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23085
_reflns_number_total             25572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj06104j2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7062365--7062373.cif.'
_cod_original_cell_volume        5754.12(8)
_cod_database_code               7062368
_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   0.615
_shelx_estimated_absorpt_t_min   0.450
_reflns_odcompleteness_completeness 99.88
_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:
 C03H(H03J), C03I(H03K), C03O(H03S), C03R(H03V)
2.b Secondary CH2 refined with riding coordinates:
 C01V(H01A,H01B), C01X(H01C,H01D), C02I(H02H,H02I), C02W(H02V,H02W), C03V(H3,
 H), C041(H04W,H04X), C042(H04M,H04N), C043(H04O,H04P), C046(H04Y,HG)
2.c Aromatic/amide H refined with riding coordinates:
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01R(H01R), C01S(H01S),
 C01W(H01W), C021(H021), C022(H022), C023(H023), C025(H025), C026(H026),
 C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02K(H02K), C02L(H02L),
 C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S),
 C02U(H02U), C02Y(H02Y), C02Z(H02Z), C030(H030), C032(H032), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C038(H038), C039(H039),
 C03A(H03A), C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F),
 C03J(H03L), C03K(H03M), C03L(H03N), C03N(H03R), C03P(H03T), C03Q(H03U),
 C03S(H03W), C03T(H03X), C03U(H03Y), C03X(H03)
2.d Idealised Me refined as rotating group:
 C02T(H02J,H02M,H02T), C03G(H03G,H03H,H03I), C03M(H03O,H03P,H03Q), C03W(H03Z,
 HA,HB), C03Y(H1,HC,HD), C03Z(H2,HE,HF), C040(H04A,H04B,H04C), C044(H04Q,H04R,
 H04S), C045(H04D,H04E,H04F), C047(H04G,H04H,H04I), C048(H04T,H04U,H04V),
 C049(H04J,H04K,H04L)
;
_shelx_res_checksum              65730
_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 6.116
_oxdiff_exptl_absorpt_empirical_full_min 0.565