Ten-vertex rhodadithiaborane chemistry: [8-{I(CH~2~)~5~}-3-(η^5^-C~5~Me~5~)-<i>arachno</i>-3,7,8-RhS~2~B~8~H~9~]
Macías, Ramón; Barrett, Simon A; Bould, Jonathan; Dörfler, Udo; Holub, Josef; Kennedy, John D.; Thornton-Pett, Mark; Bohumil Štíbr; Acta Crystallographica Section C 57 (2001) 520–522; doi:10.1107/S010827010100244X

data_2011947
_publ_section_title
;
 Ten-vertex rhodadithiaborane chemistry:
 [8-{I(CH~2~)~5~}-3-(\h^5^-C~5~Me~5~)-<i>arachno</i>-3,7,8-RhS~2~B~8~H~9~]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              520
_journal_page_last               522
_journal_paper_doi               10.1107/S010827010100244X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Rh(C5 H19 B8 IS2 )(C10 H15 )]'
_chemical_formula_moiety         'C15 H34 B8 I Rh S2'
_chemical_formula_sum            'C15 H34 B8 I Rh S2'
_chemical_formula_weight         594.83
_chemical_name_systematic
;
[8-(5-iodo-n-hexyl)-5-(pentahapto-pentamethylcyclopentadienyl)-
arachno-3-rhoda-7,8-dithia-arachno-undecaborane]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.5240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.6498(4)
_cell_length_b                   10.6700(2)
_cell_length_c                   18.2997(4)
_cell_measurement_reflns_used    31844
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.67
_cell_volume                     4768.53(16)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'WC (Thornton-Pett, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .983
_diffrn_measured_fraction_theta_max .983
_diffrn_measurement_device_type
;
Nonius KappaCCD area-detector diffractometer
;
_diffrn_measurement_method       '1 degree \f exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0999
_diffrn_reflns_av_sigmaI/netI    .0517
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31844
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_T_max  .7642
_exptl_absorpt_correction_T_min  .5324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .13
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.160
_refine_ls_extinction_coef       .0022(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          .0615
_refine_ls_R_factor_gt           .0578
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+27.1436P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1622
_reflns_number_gt                4244
_reflns_number_total             4616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1313.cif
_cod_data_source_block           I
_cod_original_cell_volume        4768.53(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011947
_cod_database_fobs_code          2011947