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_7707945
_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         'C17 H18 N O4 Ru S2'
_chemical_formula_sum            'C17 H18 N O4 Ru S2'
_chemical_formula_weight         465.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 102.513(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7932(7)
_cell_length_b                   9.0294(2)
_cell_length_c                   20.3219(5)
_cell_measurement_reflns_used    7927
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      23.8260
_cell_measurement_theta_min      2.4530
_cell_volume                     3724.81(18)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_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    -90.56 125.44   1.00    4.00  81.02  -9.84  31.50    --   216
  2  \f   -137.73  46.27   1.00    4.00   6.61  -9.84 -31.50    --   184
  3  \w   -100.81  15.19   1.00    4.00    --   -9.84 -59.25 -51.92  116
  4  \w   -100.81  15.19   1.00    4.00    --   -9.84 -59.25-123.92  116
  5  \w   -100.81  15.19   1.00    4.00    --   -9.84 -59.25 164.08  116
;
_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      -0.0241844000
_diffrn_orient_matrix_UB_12      -0.0310914000
_diffrn_orient_matrix_UB_13      0.0156752000
_diffrn_orient_matrix_UB_21      0.0012198000
_diffrn_orient_matrix_UB_22      0.0640932000
_diffrn_orient_matrix_UB_23      0.0204020000
_diffrn_orient_matrix_UB_31      -0.0251931000
_diffrn_orient_matrix_UB_32      0.0331399000
_diffrn_orient_matrix_UB_33      -0.0248172000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37241
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.006
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.harmonics
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0452P)^2^+15.2816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2789
_reflns_number_total             3298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02211c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7707944--7707946.cif.'
_cod_database_code               7707945
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.635
_shelx_estimated_absorpt_t_min   0.508
_reflns_odcompleteness_completeness 91.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.66
_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:
 C15(H15), C10(H10), C4(H4), C5(H5), C6(H6), C3(H3)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              27622
_olex2_submission_special_instructions 'No special instructions were received'