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_7049774
_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         '3(C H2 Cl2), 4(C57 H57 N9 P2 Ru2), 8(F6 P)'
_chemical_formula_sum            'C231 H234 Cl6 F48 N36 P16 Ru8'
_chemical_formula_weight         5943.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_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            2
_cell_length_a                   24.139(7)
_cell_length_b                   28.614(8)
_cell_length_c                   19.264(5)
_cell_measurement_reflns_used    39258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4391
_cell_measurement_theta_min      2.1123
_cell_volume                     13306(6)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  0.0742
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            103343
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.420
_diffrn_reflns_theta_min         2.114
_diffrn_source                   28.5714
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3256
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       prism
_exptl_crystal_F_000             5996
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 7789 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1594
_refine_ls_number_reflns         29820
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+2.5807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1945
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                25191
_reflns_number_total             29820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01303b2.cif
_cod_data_source_block           a_CCDC3
_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               7049774
_shelx_shelxl_version_number     2017/1
_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
 Cl1-C111 = Cl2-C111
 1.78 with sigma of 0.01
 Cl1-Cl2
 2.9 with sigma of 0.01
3. Rigid bond restraints
 C48, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, N5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C49, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N16, N17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C81, C82
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C81, C86
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C82, C83
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C106, C107
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C0AA, C1AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C80, C81
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C90, P4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C46, C47
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C22, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C42, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C54, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C55, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C93, C94
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P5, F5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C52, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl3) \\sim Ueq, Uanis(Cl5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C113) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C111(0.5) H11A(0.5) H11B(0.5) Cl1(0.5) Cl2(0.5) C112(0.5)
 H11C(0.5) H11D(0.5) Cl3(0.5) Cl4(0.5) C113(0.5) H11E(0.5) H11F(0.5) Cl5(0.5)
 Cl6(0.5)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C68(H68)
6.b Secondary CH2 refined with riding coordinates:
 C111(H11A,H11B), C32(H32A,H32B), C33(H33A,H33B), C89(H89A,H89B), C90(H90A,
 H90B), C112(H11C,H11D), C113(H11E,H11F)
6.c Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,
 H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
  C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
 C60(H60), C61(H61), C64(H64), C65(H65), C66(H66), C67(H67), C69(H69), C70(H70),
  C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77),
 C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C99(H99),
 C100(H100), C101(H101), C102(H102), C104(H104), C105(H105), C106(H106),
 C107(H107), C108(H108), C110(H110), C0AA(H0AA), C1AA(H1AA), C2AA(H2AA),
 C114(H114)
;
_shelx_res_checksum              42469
_olex2_submission_special_instructions 'No special instructions were received'