The investigation on electron transfer properties between metal centers in binuclear and trinuclear cyanido-bridged mixed valence complexes with cis/trans-configuration
xu, qingdou; Chen, Zeng; Su, Shaodong; He, Yong; Liu, Yang; Hu, Shengmin; Wu, Xintao; Sheng, Tianlu; Dalton Transactions  (2022) –; doi:10.1039/D2DT01313D

data_7710990
_publ_section_title
;
 The investigation on electron transfer properties between metal centers
 in binuclear and trinuclear cyanido-bridged mixed valence complexes with
 cis/trans-configuration
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01313D
_journal_year                    2022
_chemical_formula_moiety         'C88 H82 Fe2 N6 P4 Ru, 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C92 H88 F24 Fe2 N8 P8 Ru'
_chemical_formula_weight         2222.23
_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             2022-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-24 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                73.893(6)
_cell_angle_beta                 85.450(7)
_cell_angle_gamma                87.854(8)
_cell_formula_units_Z            2
_cell_length_a                   14.555(3)
_cell_length_b                   16.261(3)
_cell_length_c                   24.871(5)
_cell_measurement_reflns_used    21070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.4568
_cell_measurement_theta_min      1.8419
_cell_volume                     5636.8(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            87619
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.347
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       Rodlike
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.107
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.068
_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     1258
_refine_ls_number_reflns         25780
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0922P)^2^+2.7583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21229
_reflns_number_total             25780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01313d2.cif
_cod_data_source_block           a_sqd_CCDC1
_cod_original_cell_volume        5636.7(18)
_cod_database_code               7710990
_shelx_shelxl_version_number     2014/7
_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. Rigid bond restraints
 P8, F27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C64, C69
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: F26(0.75) F20(0.75) F24(0.75) F22(0.75) F21(0.25) F23(0.25)
 F27(0.25) F25(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C88(H88a,H88b), C87(H87a,H87b), C56(H56a,H56b), C57(H57a,H57b)
5.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C83(H83), C54(H54), C53(H53), C82(H82), C55(H55), C86(H86),
 C75(H75), C85(H85), C74(H74), C66(H66), C84(H84), C65(H65), C51(H51), C69(H69),
  C64(H64), C17(H17), C80(H80), C5(H5), C68(H68), C40(H40), C15(H15), C60(H60),
 C62(H62), C41(H41), C70(H70), C10(H10), C72(H72), C81(H81), C24(H24), C59(H59),
  C12(H12), C43(H43), C39(H39), C37(H37), C35(H35), C7(H7), C29(H29), C3(H3),
 C50(H50), C9(H9), C31(H31), C19(H19), C27(H27), C34(H34), C44(H44), C47(H47),
 C28(H28), C45(H45), C22(H22), C78(H78), C32(H32), C58(H58), C71(H71), C63(H63),
  C76(H76), C33(H33), C77(H77), C21(H21), C49(H49), C46(H46), C38(H38)
5.c Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C8(H8a,H8b,H8c), C14(H14a,H14b,H14c), C26(H26a,H26b,
 H26c), C89(H89a,H89b,H89c), C91(H91a,H91b,H91c)
;
_shelx_res_checksum              66035
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'