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_7707023
_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         'C98 H102 Fe2 N6 P4 Ru, 2(F6 P)'
_chemical_formula_sum            'C98 H102 F12 Fe2 N6 P6 Ru'
_chemical_formula_weight         1990.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-12 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.111(5)
_cell_length_b                   15.961(3)
_cell_length_c                   34.384(8)
_cell_measurement_reflns_used    43568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.4451
_cell_measurement_theta_min      1.1844
_cell_volume                     11586(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.0899
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            164564
_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         27.485
_diffrn_reflns_theta_min         1.184
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8407
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.341
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         26501
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1239P)^2^+5.7041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2227
_refine_ls_wR_factor_ref         0.2310
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                23300
_reflns_number_total             26501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00157d2.cif
_cod_data_source_block           a_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707021--7707026.cif.
;
_cod_database_code               7707023
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.83(3)
 0.17(3)
2. 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
3. Restrained distances
 P6-F10
 1.52 with sigma of 0.02
 P6-F11 = P6-F9
 1.7 with sigma of 0.02
 F11-F10
 2.2 with sigma of 0.01
 F11-F8
 2.2 with sigma of 0.01
 F10-F12
 2.2 with sigma of 0.01
 F11-F7
 2.2 with sigma of 0.01
 F8-F7
 2.2 with sigma of 0.01
 F7-F10
 2.2 with sigma of 0.01
 P6-F7 = P6-F12 = P6-F8 = P6-F11
 1.58 with sigma of 0.01
4. Rigid bond restraints
 C33, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C69, C70
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 P6, F11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C51, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C36, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C39, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C67, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C70, C71
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C79, C80
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C63, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(P6) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F10)
\\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F12) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(P6) \\sim Ueq, Uanis(F9) \\sim
Ueq, Uanis(F7) \\sim Ueq, Uanis(F10) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(F11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C80) \\sim Ueq,
Uanis(C75) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6.a Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B), C61(H61A,H61B), C98(H98A,H98B), C97(H97A,H97B)
6.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C85(H85), C86(H86), C81(H81), C82(H82), C83(H83), C17(H17),
 C16(H16), C76(H76), C77(H77), C79(H79), C80(H80), C75(H75), C7(H7), C25(H25),
 C19(H19), C5(H5), C22(H22), C4(H4), C32(H32), C37(H37), C35(H35), C34(H34),
 C33(H33), C38(H38), C67(H67), C65(H65), C64(H64), C63(H63), C68(H68), C47(H47),
  C49(H49), C71(H71), C73(H73), C74(H74), C69(H69), C70(H70), C31(H31),
 C29(H29), C46(H46), C27(H27), C10(H10), C13(H13), C50(H50), C41(H41), C40(H40),
  C12(H12), C39(H39), C45(H45), C28(H28), C43(H43), C44(H44)
6.c Fitted hexagon refined as free rotating group:
 C84(C85,C86,C81,C82,C83), C76(C77,C78,C79,C80,C75), C37(C36,C35,C34,C33,C38),
 C67(C66,C65,C64,C63,C68), C71(C72,C73,C74,C69,C70)
6.d Idealised Me refined as rotating group:
 C96(H96A,H96B,H96C), C60(H60A,H60B,H60C), C93(H93A,H93B,H93C), C92(H92A,H92B,
 H92C), C94(H94A,H94B,H94C), C26(H26A,H26B,H26C), C8(H8A,H8B,H8C), C95(H95A,
 H95B,H95C), C20(H20A,H20B,H20C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C57(H57A,H57B,H57C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              98714
_shelx_hkl_checksum              67912
_olex2_submission_special_instructions 'No special instructions were received'