Electrophilic substitution of the nido-dicarbaborate anion 7,8-nido-C2B9H12− with sulfenyl chlorides
Frank, René; Grell, Toni; Hiller, Markus; Hey-Hawkins, Evamarie; Dalton Transactions 41 (2012) 6155–; doi:10.1039/c2dt12501c

data_7018937
_publ_section_title
;
 Electrophilic substitution of the nido-dicarbaborate anion
 7,8-nido-C2B9H12&#x2212; with sulfenyl chlorides
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              6155
_journal_paper_doi               10.1039/c2dt12501c
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration syn
_chemical_formula_sum            'C7 H22 B9 I N2 S'
_chemical_formula_weight         390.52
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_atom_sites_solution_hydrogens   geom
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_cell_formula_units_Z            4
_cell_length_a                   6.9282(2)
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_cell_measurement_reflns_used    6984
_cell_measurement_temperature    130(2)
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_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics
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ORTEP3 for Windows
L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
;
WINGX
L.J. Farrugia,
J. Appl. Cryst., 1999, 32, 837-838.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
SIR92
A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
J. Appl. Crystallogr. 1993, 26, 343-350.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0254427
_diffrn_orient_matrix_UB_12      0.0649325
_diffrn_orient_matrix_UB_13      0.0030332
_diffrn_orient_matrix_UB_21      -0.0852233
_diffrn_orient_matrix_UB_22      -0.0179406
_diffrn_orient_matrix_UB_23      0.0142844
_diffrn_orient_matrix_UB_31      0.0508018
_diffrn_orient_matrix_UB_32      0.0022964
_diffrn_orient_matrix_UB_33      0.0254543
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
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_exptl_absorpt_coefficient_mu    1.92
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.91021
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_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+1.3216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                3323
_reflns_number_total             3591
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt12501c.txt
_cod_data_source_block           x1291fin
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_cod_database_code               7018937