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_7062372
_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         'C102 H114 Fe2 N6 P4 Ru, 4(F6 P)'
_chemical_formula_sum            'C102 H114 F24 Fe2 N6 P8 Ru'
_chemical_formula_weight         2340.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 101.0880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7436(2)
_cell_length_b                   28.0448(4)
_cell_length_c                   27.1179(4)
_cell_measurement_reflns_used    25091
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.7970
_cell_measurement_theta_min      2.7340
_cell_volume                     11003.4(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 1.3 (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 0.990
_diffrn_measured_fraction_theta_max 0.989
_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     85.00 127.00   0.50    0.28    --   75.07-160.00 165.00   84
  2  \w     44.00 112.00   0.50    0.28    --   75.07-125.00-180.00  136
  3  \w     31.00  70.00   0.50    0.28    --   75.07 -38.00-180.00   78
  4  \w      2.00  95.00   0.50    0.28    --   75.07 -57.00 -60.00  186
  5  \w     -2.00  71.00   0.50    0.28    --   75.07 -38.00 120.00  146
  6  \w     90.00 118.00   0.50    0.28    --   75.07 118.00  44.00   56
  7  \w     78.00 103.00   0.50    0.28    --   75.07 160.00-163.00   50
  8  \w     13.00  65.00   0.50    0.07    --   -1.56  57.00-180.00  104
  9  \w    -64.00  -1.00   0.50    0.28    --  -78.19  38.00-180.00  126
 10  \w      9.00  66.00   0.50    0.07    --   -1.56  57.00 -90.00  114
 11  \w    -61.00 -23.00   0.50    0.28    --  -78.19  38.00  90.00   76
 12  \w   -150.00 -61.00   0.50    0.28    --  -78.19 -57.00 -30.00  178
 13  \w   -147.00 -84.00   0.50    0.28    --  -78.19-118.00 -41.00  126
 14  \w   -127.00-102.00   0.50    0.28    --  -78.19-160.00 165.00   50
 15  \w     -8.00  37.00   0.50    0.07    --   -1.56 -99.00  90.00   90
 16  \w   -102.00 -77.00   0.50    0.28    --  -78.19 118.00  44.00   50
 17  \w   -134.00 -55.00   0.50    0.28    --  -78.19 160.00-163.00  158
;
_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      -0.0132608000
_diffrn_orient_matrix_UB_12      -0.0472476000
_diffrn_orient_matrix_UB_13      -0.0007847000
_diffrn_orient_matrix_UB_21      0.0228736000
_diffrn_orient_matrix_UB_22      -0.0011367000
_diffrn_orient_matrix_UB_23      0.0502221000
_diffrn_orient_matrix_UB_31      -0.0887031000
_diffrn_orient_matrix_UB_32      0.0068548000
_diffrn_orient_matrix_UB_33      0.0029978000
_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  0.0585
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            74140
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         54.816
_diffrn_reflns_theta_min         2.988
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50652
_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    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.684
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1302
_refine_ls_number_reflns         20644
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0819
_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^)+(0.1169P)^2^+47.0663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15354
_reflns_number_total             20644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj06104j2.cif
_cod_data_source_block           a_sq_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7062365--7062373.cif.'
_cod_database_code               7062372
_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   0.706
_shelx_estimated_absorpt_t_min   0.508
_reflns_odcompleteness_completeness 99.57
_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. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C02L(H02P), C039(H039), C03P(H03R), C03T(H03V)
3.b Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B), C01B(H01F,H01G), C026(H02A,H02B), C02I(H02L,H02M)
3.c Aromatic/amide H refined with riding coordinates:
 C012(H012), C019(H019), C01E(H01K), C01H(H01L), C01J(H01M), C01M(H01N),
 C01O(H01O), C01Q(H01Q), C01R(H01R), C01S(H01S), C01U(H01U), C01X(H01X),
 C01Z(H01Z), C021(H021), C022(H022), C023(H023), C024(H024), C027(H027),
 C028(H028), C029(H029), C02A(H02C), C02B(H02D), C02C(H02E), C02E(H02I),
 C02F(H02J), C02G(H02K), C02J(H02N), C02K(H02O), C02N(H02T), C02O(H02U),
 C02R(H02Z), C02S(H02), C02U(H2), C02V(H3), C02X(H4), C02Y(H5), C02Z(H6),
 C030(H030), C033(H033), C034(H034), C036(H036), C3(H3A), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03K), C03M(H03O), C03N(H03P),
 C03O(H03Q), C03Q(H03S), C03R(H03T), C03S(H03U), C03V(H03Z)
3.d Idealised Me refined as rotating group:
 C01A(H01C,H01D,H01E), C01C(H01H,H01I,H01J), C01W(H01P,H01T,H01V), C02D(H02F,
 H02G,H02H), C02M(H02Q,H02R,H02S), C02P(H02V,H02W,H02X), C02Q(H02Y,H,HA),
 C02T(H1,HB,HC), C03L(H03L,H03M,H03N), C03U(H03W,H03X,H03Y), C03W(H03,HD,HE),
 C040(H04A,H04B,H04C), C041(H04D,H04E,H04F), C043(H04G,H04H,H04I)
;
_shelx_res_checksum              79133
_shelx_fab_checksum              36515
_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 1.611
_oxdiff_exptl_absorpt_empirical_full_min 0.617