The multiple MMCT properties of a diruthenium-based cyanido-bridged complex Ru2VI-NC-RuII-CN-Ru2VI
Su, Shaodong; Wen, Yuehong; Wu, Xintao; Sheng, Tianlu; Dalton Transactions  (2022) –; doi:10.1039/D2DT00408A

data_7710435
_publ_section_title
;
 The multiple MMCT properties of a diruthenium-based cyanido-bridged
 complex Ru2VI-NC-RuII-CN-Ru2VI
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00408A
_journal_year                    2022
_chemical_formula_moiety         'C118 H112 N26 Ru5, 2(F6 P), 2.5(C H2 Cl2)'
_chemical_formula_sum            'C120.5 H117 Cl5 F12 N26 P2 Ru5'
_chemical_formula_weight         2901.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2022-04-17 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                81.355(14)
_cell_angle_beta                 87.766(14)
_cell_angle_gamma                89.663(11)
_cell_formula_units_Z            1
_cell_length_a                   11.672(5)
_cell_length_b                   11.727(5)
_cell_length_c                   24.284(9)
_cell_measurement_reflns_used    15863
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0626
_cell_volume                     3284(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41879
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.388
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1465
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.233
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1371
_refine_ls_number_reflns         11457
_refine_ls_number_restraints     1515
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0829
_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^)+(0.0951P)^2^+8.3945P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2160
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8648
_reflns_number_total             11457
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00408a2.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 
;
_cod_original_formula_sum        'C120.50 H117 Cl5 F12 N26 P2 Ru5'
_cod_database_code               7710435
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{P1, P1A}
{N2, N2A}
{N4, N4A}
{N6, N6A}
{N8, N8A}
{N10, N10A}
{N12, N12A}
3. Restrained distances
 C32-C33 \\sim C33-C34 \\sim C34-C35 \\sim C35-C36 \\sim C36-C37 \\sim C37-C32
 with sigma of 0.02
 C21A-C22A \\sim C22A-C23A \\sim C23A-C24A \\sim C24A-C25A \\sim C25A-C26A
\\sim C26A-C21A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C23A \\sim C36: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(P1) = Uanis(P1A)
Uanis(N2) = Uanis(N2A)
Uanis(N4) = Uanis(N4A)
Uanis(N6) = Uanis(N6A)
Uanis(N8) = Uanis(N8A)
Uanis(N10) = Uanis(N10A)
Uanis(N12) = Uanis(N12A)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Others
 Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Fixed Sof: N2(0.5) N3(0.5) N4(0.5) N5(0.5) N6(0.5) N7(0.5) N8(0.5) N9(0.5)
 N10(0.5) N11(0.5) N12(0.5) N13(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5) C4(0.5)
 C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C8(0.5)
 H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5) C11(0.5) C12(0.5)
 H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) H15C(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5) C18(0.5)
 H18(0.5) C19(0.5) H19(0.5) C20(0.5) C21(0.5) C22(0.5) H22(0.5) C23(0.5)
 H23(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5) C27(0.5)
 H27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5)
 C32(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5) C36(0.5)
 H36(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5) C39(0.5) H39(0.5) C40(0.5)
 H40(0.5) C41(0.5) H41(0.5) C42(0.5) C43(0.5) C44(0.5) H44(0.5) C45(0.5)
 H45(0.5) C46(0.5) H46(0.5) C47(0.5) H47(0.5) C48(0.5) H48(0.5) C49(0.5)
 H49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5) C52(0.5) H52(0.5) C53(0.5)
 C54(0.5) C55(0.5) H55(0.5) C56(0.5) H56(0.5) C57(0.5) H57(0.5) C58(0.5)
 H58(0.5) C59(0.5) H59(0.5) N2A(0.5) N3A(0.5) N4A(0.5) N5A(0.5) N6A(0.5)
 N7A(0.5) N8A(0.5) N9A(0.5) N10A(0.5) N11A(0.5) N12A(0.5) N13A(0.5) C2A(0.5)
 H2A(0.5) C3A(0.5) H3A(0.5) C4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5)
 C7A(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5)
 C9A(0.5) H9A(0.5) C10A(0.5) H10A(0.5) C11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5)
 H13A(0.5) C14A(0.5) H14D(0.5) H14E(0.5) H14F(0.5) C15A(0.5) H15D(0.5)
 H15E(0.5) H15F(0.5) C16A(0.5) H16A(0.5) C17A(0.5) H17A(0.5) C18A(0.5)
 H18A(0.5) C19A(0.5) H19A(0.5) C20A(0.5) C21A(0.5) C22A(0.5) H22A(0.5)
 C23A(0.5) H23A(0.5) C24A(0.5) H24A(0.5) C25A(0.5) H25A(0.5) C26A(0.5)
 H26A(0.5) C27A(0.5) H27A(0.5) C28A(0.5) H28A(0.5) C29A(0.5) H29A(0.5)
 C30A(0.5) H30A(0.5) C31A(0.5) C32A(0.5) C33A(0.5) H33A(0.5) C34A(0.5)
 H34A(0.5) C35A(0.5) H35A(0.5) C36A(0.5) H36A(0.5) C37A(0.5) H37A(0.5)
 C38A(0.5) H38A(0.5) C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) C41A(0.5)
 H41A(0.5) C42A(0.5) C43A(0.5) C44A(0.5) H44A(0.5) C45A(0.5) H45A(0.5)
 C46A(0.5) H46A(0.5) C47A(0.5) H47A(0.5) C48A(0.5) H48A(0.5) C49A(0.5)
 H49A(0.5) C50A(0.5) H50A(0.5) C51A(0.5) H51A(0.5) C52A(0.5) H52A(0.5)
 C53A(0.5) C54A(0.5) C55A(0.5) H55A(0.5) C56A(0.5) H56A(0.5) C57A(0.5)
 H57A(0.5) C58A(0.5) H58A(0.5) C59A(0.5) H59A(0.5)
7.a Riding coordinates:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
 C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C2A(H2A), C3A(H3A),
  C5A(H5A), C6A(H6A), C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C16A(H16A),
 C17A(H17A), C18A(H18A), C19A(H19A), C22A(H22A), C23A(H23A), C24A(H24A),
 C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A),
 C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C37A(H37A), C38A(H38A),
 C39A(H39A), C40A(H40A), C41A(H41A), C44A(H44A), C45A(H45A), C46A(H46A),
 C47A(H47A), C48A(H48A), C49A(H49A), C50A(H50A), C51A(H51A), C52A(H52A),
 C55A(H55A), C56A(H56A), C57A(H57A), C58A(H58A), C59A(H59A)
7.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C14A(H14D,H14E,H14F), C15A(H15D,
 H15E,H15F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 102 electrons were 
found in a volume of 351\%A^3^ in 3 voids per unit cell. 
This is consistent with the presence of 2.5[CH2Cl2] per Formula Unit 
which account for 105 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              92108
_shelx_hkl_checksum              20520
_shelx_fab_checksum              65259
_olex2_submission_special_instructions 'No special instructions were received'