Tuning metal to metal charge transfer properties in cyanidometal-bridged complexes by changing the auxiliary ligand on the bridge.
Xu, Qing-Dou; Zeng, Chen; Su, Shao-Dong; Yang, Yu-Ying; Hu, Sheng-Min; Li, Ting-Ya; Wu, Xin-Tao; Sheng, Tian-Lu; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6161–6169; doi:10.1039/d1dt00157d

data_7707025
_publ_section_title
;
 Tuning metal to metal charge transfer properties in cyanidometal-bridged
 complexes by changing the auxiliary ligand on the bridge.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6161
_journal_page_last               6169
_journal_paper_doi               10.1039/d1dt00157d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'2(C98 H102 Fe2 N6 P4 Ru), 8(F6 P), 5(O), 2(C H2 Cl2)'
_chemical_formula_sum            'C198 H208 Cl4 F48 Fe4 N12 O5 P16 Ru2'
_chemical_formula_weight         4810.61
_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             2021-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-13 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.758(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.159(3)
_cell_length_b                   28.160(6)
_cell_length_c                   36.422(7)
_cell_measurement_reflns_used    37255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0468
_cell_volume                     13373(5)
_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 0.984
_diffrn_measured_fraction_theta_max 0.983
_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  0.0650
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            186641
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.129
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             4904
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.355
_refine_diff_density_max         1.940
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         30205
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      9.001
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0904
_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^)+(0.1500P)^2^+12.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22661
_reflns_number_total             30205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00157d2.cif
_cod_data_source_block           a_sqd_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7707021--7707026.cif.'
_cod_database_code               7707025
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_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. Restrained distances
 F22-F23
 2.2 with sigma of 0.01
 F19-F22
 2.2 with sigma of 0.01
 F22-F21
 2.2 with sigma of 0.01
 F23-F22
 2.2 with sigma of 0.01
 F23-F19
 2.2 with sigma of 0.01
 F23-F21
 3.2 with sigma of 0.01
 Cl1-Cl2
 2.75 with sigma of 0.02
 Cl1-C99 = Cl2-C99
 1.65 with sigma of 0.01
 O2-O4
 3 with sigma of 0.01
 P8-F22 = P8-F24 = P8-F23
 1.5 with sigma of 0.01
 F19-F20
 2.15 with sigma of 0.01
 F24-F22
 2.15 with sigma of 0.01
 F24-F20
 2.15 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C99) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O4(0.5) O3(0.5) Cl2(0.5) O2(0.5) O1(0.5) Cl4(0.5) Cl3(0.5)
 C100(0.5) H10A(0.5) H10B(0.5) Cl1(0.5) O5(0.5) C99(0.5) H99A(0.5) H99B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C98(H98A,H98B), C97(H97A,H97B), C100(H10A,
 H10B), C99(H99A,H99B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C24(H24), C4(H4), C17(H17), C19(H19), C22(H22), C25(H25),
 C5(H5), C85(H85), C49(H49), C47(H47), C12(H12), C46(H46), C13(H13), C35(H35),
 C82(H82), C83(H83), C37(H37), C86(H86), C50(H50), C16(H16), C29(H29), C45(H45),
  C43(H43), C81(H81), C73(H73), C65(H65), C41(H41), C34(H34), C71(H71),
 C40(H40), C33(H33), C70(H70), C38(H38), C69(H69), C77(H77), C39(H39), C76(H76),
  C79(H79), C64(H64), C28(H28), C67(H67), C31(H31), C74(H74), C44(H44),
 C32(H32), C75(H75), C27(H27), C80(H80), C63(H63), C68(H68)
5.c Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C95(H95A,H95B,H95C), C93(H93A,H93B,H93C), C57(H57A,H57B,
 H57C), C94(H94A,H94B,H94C), C26(H26A,H26B,H26C), C60(H60A,H60B,H60C), C58(H58A,
 H58B,H58C), C8(H8A,H8B,H8C), C56(H56A,H56B,H56C), C96(H96A,H96B,H96C),
 C14(H14A,H14B,H14C), C92(H92A,H92B,H92C), C20(H20A,H20B,H20C)
;
_shelx_res_checksum              31364
_shelx_hkl_checksum              67404
_olex2_submission_special_instructions 'No special instructions were received'