Redox induced S-S bond cleavage of 2,2'-dithiobisbenzothiazole - leading to a [2Ru-2S] core analogous to [2Fe-2S] cluster.
Dhara, Suman; Panda, Sanjib; Lahiri, Goutam Kumar; Dalton transactions (Cambridge, England : 2003) 50 (2021) 12408–12412; doi:10.1039/d1dt02211c

data_7707944
_publ_section_title
;
 Redox induced S-S bond cleavage of 2,2'-dithiobisbenzothiazole - leading
 to a [2Ru-2S] core analogous to [2Fe-2S] cluster.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12408
_journal_page_last               12412
_journal_paper_doi               10.1039/d1dt02211c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C18 H22 N O5 Ru S2'
_chemical_formula_sum            'C18 H22 N O5 Ru S2'
_chemical_formula_weight         497.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-10 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1204(5)
_cell_length_b                   14.6197(12)
_cell_length_c                   22.6698(14)
_cell_measurement_reflns_used    2717
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.3540
_cell_measurement_theta_min      3.5820
_cell_volume                     2691.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -135.00 -33.00   1.00    8.00    -- -101.00  72.00  36.00  102
  2  \w    -66.00  54.00   1.00    8.00    --  -32.00  72.00-180.00  120
  3  \w    -87.00 -11.00   1.00    8.00    -- -101.00  72.00 108.00   76
  4  \w   -156.00 -86.00   1.00    8.00    -- -101.00 -72.00-108.00   70
  5  \w    -89.00 -59.00   1.00    8.00    --  -32.00   0.00-108.00   30
  6  \w    -97.00 -67.00   1.00    8.00    -- -101.00  72.00-180.00   30
  7  \w   -162.00 -29.00   1.00    8.00    -- -101.00   0.00 108.00  133
  8  \w   -135.00 -68.00   1.00    8.00    -- -101.00  72.00-108.00   67
  9  \w    -97.00  10.00   1.00    8.00    --  -32.00   0.00-180.00  107
 10  \w   -189.00 -84.00   1.00    8.00    -- -101.00 -72.00-180.00  105
 11  \w   -189.00 -84.00   1.00    8.00    -- -101.00 -72.00-180.00  105
 12  \w   -189.00 -84.00   1.00    8.00    -- -101.00 -72.00-180.00  105
 13  \w   -189.00 -84.00   1.00    8.00    -- -101.00 -72.00-180.00  105
 14  \w   -189.00 -84.00   1.00    8.00    -- -101.00 -72.00-180.00  105
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1818153000
_diffrn_orient_matrix_UB_12      -0.0192587000
_diffrn_orient_matrix_UB_13      0.0150344000
_diffrn_orient_matrix_UB_21      0.0534263000
_diffrn_orient_matrix_UB_22      0.0479632000
_diffrn_orient_matrix_UB_23      -0.0573837000
_diffrn_orient_matrix_UB_31      0.0103739000
_diffrn_orient_matrix_UB_32      0.0917499000
_diffrn_orient_matrix_UB_33      0.0331933000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1600
_diffrn_reflns_av_unetI/netI     0.1191
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22713
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        64.983
_diffrn_reflns_theta_max         64.983
_diffrn_reflns_theta_min         3.900
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.89
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.52
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details
;
 Flack x determined using 1047 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1080P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1955
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3480
_reflns_number_total             4569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02211c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7707944--7707946.cif.'
_cod_database_code               7707944
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C40H40S4N3O4Ru2
_shelx_estimated_absorpt_t_max   0.137
_shelx_estimated_absorpt_t_min   0.070
_reflns_odcompleteness_completeness 98.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.91
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5A), C10(H10), C6(H6), C15(H15)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C18(H18A,H18B,
 H18C), C13(H13A,H13B,H13C)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              53322
_shelx_fab_checksum              48326
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.744
_oxdiff_exptl_absorpt_empirical_full_min 0.610