;   () –; doi:10.1039/D3DT00929G

data_1569091
_journal_paper_doi               10.1039/D3DT00929G
_chemical_formula_moiety         'C56 H40 N10 O2 Ru2 S2, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C58 H43 Cl2 N11 O10 Ru2 S2'
_chemical_formula_weight         1391.19
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-09-28 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                91.8780(10)
_cell_angle_beta                 97.0280(10)
_cell_angle_gamma                108.5750(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6483(2)
_cell_length_b                   14.5341(2)
_cell_length_c                   16.9022(2)
_cell_measurement_reflns_used    25881
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      26.2610
_cell_measurement_theta_min      1.8400
_cell_volume                     2914.66(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \f   -339.92  20.08   0.80    2.00  15.81  -9.84 -59.25    --   450
  2  \w    -65.46   0.14   0.80    2.00    --  -19.34  94.56 145.16   82
  3  \w    -60.89  -0.09   0.80    2.00    --  -14.77  94.56 -34.84   76
  4  \w   -100.81  15.19   0.80    2.00    --   -9.84 -59.25 -51.92  145
  5  \w   -100.81  15.19   0.80    2.00    --   -9.84 -59.25 164.08  145
  6  \w    -65.46   0.14   0.80    2.00    --  -19.34  94.56   1.16   82
  7  \f   -349.73  10.27   0.80    2.00   6.61  -9.84 -31.50    --   450
  8  \w    -65.46   0.14   0.80    2.00    --  -19.34  94.56  73.16   82
  9  \w   -100.81  15.19   0.80    2.00    --   -9.84 -59.25  20.08  145
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0099303000
_diffrn_orient_matrix_UB_12      0.0411477000
_diffrn_orient_matrix_UB_13      -0.0229452000
_diffrn_orient_matrix_UB_21      0.0239045000
_diffrn_orient_matrix_UB_22      -0.0228828000
_diffrn_orient_matrix_UB_23      -0.0273010000
_diffrn_orient_matrix_UB_31      -0.0538522000
_diffrn_orient_matrix_UB_32      -0.0211990000
_diffrn_orient_matrix_UB_33      -0.0229448000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            108801
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.715
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.48
_refine_diff_density_max         1.880
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         10237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0470P)^2^+7.0008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8551
_reflns_number_total             10237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00929g2.cif
_cod_data_source_block           '[1](ClO4)2'
_cod_database_code               1569091
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.715
_shelx_estimated_absorpt_t_min   0.626
_reflns_odcompleteness_completeness 80.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.82
_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.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C16(H16), C23(H23), C24(H24), C36(H36), C46(H46), C20(H20),
 C13(H13), C9(H9), C6(H6), C26(H26), C33(H33), C17(H17), C30(H30), C15(H15),
 C7(H7), C44(H44), C14(H14), C8(H8), C45(H45), C43(H43), C19(H19), C37(H37),
 C56(H56), C27(H27), C48(H48), C18(H18), C40(H40), C34(H34), C38(H38), C35(H35),
  C47(H47), C29(H29), C53(H53), C55(H55), C28(H28), C49(H49), C50(H50),
 C39(H39), C54(H54)
2.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              85940
_shelx_fab_checksum              97780
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.167
_oxdiff_exptl_absorpt_empirical_full_min 0.838