Influence of ligand substitution at the donor and acceptor center on MMCT in a cyanide-bridged mixed-valence system.
Zhang, Lin-Tao; Zhu, Xiao-Quan; Hu, Sheng-Min; Zhang, Yu-Xiao; Su, Shao-Dong; Yang, Yu-Ying; Wu, Xin-Tao; Sheng, Tian-Lu; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7809–7816; doi:10.1039/c9dt01303b

data_7049772
_publ_section_title
;
 Influence of ligand substitution at the donor and acceptor center on MMCT
 in a cyanide-bridged mixed-valence system.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7809
_journal_page_last               7816
_journal_paper_doi               10.1039/c9dt01303b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C59 H61 N9 P2 Ru2, 2(F6 P)'
_chemical_formula_sum            'C59 H61 F12 N9 P4 Ru2'
_chemical_formula_weight         1450.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-01-29 deposited with the CCDC.    2019-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.330(4)
_cell_length_b                   24.429(6)
_cell_length_c                   19.346(8)
_cell_measurement_reflns_used    15721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1055
_cell_volume                     6772(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34227
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.413
_diffrn_reflns_theta_min         2.674
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8371
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       prism
_exptl_crystal_F_000             2936
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Flack x determined using 1557 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7987
_refine_ls_number_restraints     293
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1440P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2346
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5600
_reflns_number_total             7987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01303b2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049771--7049776.cif.
;
_cod_database_code               7049772
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H21A,H21B} of C21, {H32,H32A} of C32
 At 1.5 times of:
  All C(H,H,H) groups, {H20A,H20B} of C20
2. Restrained distances
 P3-F6 = P3-F7 = P3-F8 = P3-F9 = P3-F10_$1
 1.58 with sigma of 0.01
 F10-F6 = F10-F7 = F10-F8 = F10-F9 = F9-F8 = F9-F6 = F7-F6 = F7-F8
 2.23 with sigma of 0.01
 C31-C30 = C30-C29 = C29-C28
 1.38 with sigma of 0.01
 C28-C30 = C30-C32 = C31-C33 = C32-C28 = C33-C29
 2.39 with sigma of 0.01
 C33A-C28
 1.38 with sigma of 0.01
 C28-C30
 2.39 with sigma of 0.01
 C29-C31
 2.39 with sigma of 0.01
 C30-C32
 2.39 with sigma of 0.01
 C31-C33A
 2.39 with sigma of 0.01
 C32-C28
 2.39 with sigma of 0.01
 C33A-C29
 2.39 with sigma of 0.01
3. Restrained planarity
 C29, C28, C30, C31, C32, C33
 with sigma of 0.01
 C33A, C28, C32, C29, C30, C31
 with sigma of 0.01
4. Rigid bond restraints
 C31, C32, C33, C33A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P1, C28
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C29, C30
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 P3, F8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C31 \\sim C30 \\sim C32: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C30 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C7 \\sim C1 \\sim C2
\\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26
\\sim C27 \\sim C29 \\sim C28 \\sim C31 \\sim C30 \\sim C21 \\sim C33 \\sim C32
\\sim C33A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F6) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F8) \\sim
Ueq, Uanis(F7) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F3)
\\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(P2) \\sim Ueq,
Uanis(P3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Others
 Fixed Sof: C33(0.5) H33(0.5) H32(0.5) H32A(0.5) C33A(0.5) H33A(0.5)
7.a Riding coordinates:
 C20(H20A,H20B)
7.b Ternary CH refined with riding coordinates:
 C7(H7)
7.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
7.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C1(H1), C2(H2),
 C4(H4), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C31(H31),
 C30(H30), C33(H33), C32(H32), C32(H32A), C33A(H33A)
7.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_shelx_res_checksum              18490
_shelx_fab_checksum              85812
_olex2_submission_special_instructions 'No special instructions were received'