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_7707022
_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         'C94 H94 Fe2 N6 P4 Ru, 4(F6 P), C2 H3 N'
_chemical_formula_sum            'C96 H97 F24 Fe2 N7 P8 Ru'
_chemical_formula_weight         2265.33
_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     heavy
_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                 112.212(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.219(4)
_cell_length_b                   14.916(3)
_cell_length_c                   20.604(5)
_cell_measurement_reflns_used    13851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1354
_cell_volume                     4899.2(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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_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  0.0631
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72923
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         2.733
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8505
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.306
_refine_diff_density_max         1.615
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         11175
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0811P)^2^+10.3791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9903
_reflns_number_total             11175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00157d2.cif
_cod_data_source_block           a
_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_original_cell_volume        4899(2)
_cod_database_code               7707022
_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. Restrained distances
 F10-F12
 2.2 with sigma of 0.01
 F12-F14
 2.2 with sigma of 0.01
 F10-F14
 3.2 with sigma of 0.01
 F14-F12
 2.2 with sigma of 0.01
 F14-F8
 2.2 with sigma of 0.01
 F10-F8
 2.2 with sigma of 0.01
 P4-F8
 1.58 with sigma of 0.01
 F13-N4_$1
 2.6 with sigma of 0.01
 P4-F9 = P4-F8 = P4-F14 = P4-F13 = P4-F12 = P4-F11 = P4-F10
 1.58 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F8) \\sim Ueq, Uanis(F14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F15) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F14) = Uanis(F8)
4. Others
 Fixed Sof: F12(0.75) F10(0.75) F8(0.75) C48(0.5) H48A(0.5) H48B(0.5)
 H48C(0.5) C49(0.5) N4(0.5) F14(0.75) F15(0.25) F13(0.25) F9(0.25) F11(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C46(H46A,H46B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C23(H23), C14(H14), C34(H34), C10(H10), C31(H31), C22(H22), C6(H6),
 C32(H32), C26(H26), C18(H18), C16(H16), C25(H25), C17(H17), C20(H20), C28(H28),
  C24(H24), C3(H3), C8(H8), C11(H11), C35(H35), C2(H2), C30(H30), C13(H13),
 C7(H7), C12(H12), C19(H19), C29(H29)
5.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C41(H41A,H41B,
 H41C), C44(H44A,H44B,H44C), C48(H48A,H48B,H48C)
;
_shelx_res_checksum              59561
_shelx_hkl_checksum              97830
_olex2_submission_special_instructions 'No special instructions were received'