Chemistry of a Metallathiaborane Cluster. 5.†Reaction of [8,8-(η2-dppm)-8-(η1-dppm)-nido-8,7-RhSB9H10] and Its Derivatives with Organotransition-Metal Reagents
Volkov, Oleg; Rath, Nigam P.; Barton, Lawrence; Organometallics 21 (2002) 5505–; doi:10.1021/om020480y

data_4077045
_publ_section_title
;
 Chemistry of a Metallathiaborane Cluster. 5.&#x2020;Reaction of
 [8,8-(\h2-dppm)-8-(\h1-dppm)-nido-8,7-RhSB9H10] and Its Derivatives with
 Organotransition-Metal Reagents
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5505
_journal_paper_doi               10.1021/om020480y
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C41 H55 B9 Cl2 N3 P2 Rh Ru S'
_chemical_formula_weight         1056.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.480(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.781(3)
_cell_length_b                   13.405(4)
_cell_length_c                   28.450(7)
_cell_measurement_reflns_used    9182
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      2.2
_cell_volume                     4873(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            89319
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.8844
_exptl_absorpt_correction_T_min  0.7740
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.403
_refine_diff_density_min         -2.242
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         11587
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+16.3538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.2004
_reflns_number_gt                8762
_reflns_number_total             11587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020480y.cif
_cod_data_source_block           Compd4_(CCDC#_176811)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2~1~/c
_cod_database_code               4077045