Synthesis of Trithia-Borinane Complexes Stabilized in Diruthenium Core: [(Cp*Ru)2(n1-S)(n1-CS){(CH2)2S3BR}] (R = H or SMe)
Saha, K.; Kaur, U.; Borthakur, R.; Ghosh, S.; Inorganics 7 (2019) 21–; doi:10.3390/inorganics7020021

data_1556658
_publ_section_title
;
 Synthesis of Trithia-Borinane Complexes Stabilized in Diruthenium Core:
 [(Cp*Ru)2(n1-S)(n1-CS){(CH2)2S3BR}] (R = H or SMe)
;
_journal_name_full               Inorganics
_journal_page_first              21
_journal_paper_doi               10.3390/inorganics7020021
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C21 H37 B3 Ru2 S2'
_chemical_formula_weight         588.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 95.9220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5681(2)
_cell_length_b                   39.1432(9)
_cell_length_c                   15.1808(3)
_cell_measurement_reflns_used    6613
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.45
_cell_volume                     5064.21(19)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35159
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.737
_diffrn_reflns_theta_min         1.040
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8596
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+6.0941P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5982
_reflns_number_total             8596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Compound_5.cif
_cod_data_source_block           adnh2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1556658
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.876
_shelxl_version_number           2012-9
_shelx_res_checksum              69545
_shelx_hkl_checksum              63211