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_7018935
_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_formula_sum            'C7 H15 B9 I N S'
_chemical_formula_weight         369.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 99.017(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.04080(10)
_cell_length_b                   15.0871(2)
_cell_length_c                   14.2086(2)
_cell_measurement_reflns_used    6656
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.7669
_cell_measurement_theta_min      2.8973
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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
;
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      0.0329465
_diffrn_orient_matrix_UB_12      0.0436652
_diffrn_orient_matrix_UB_13      0.0115774
_diffrn_orient_matrix_UB_21      -0.0952049
_diffrn_orient_matrix_UB_22      0.0161955
_diffrn_orient_matrix_UB_23      -0.0124543
_diffrn_orient_matrix_UB_31      -0.0160159
_diffrn_orient_matrix_UB_32      -0.0063965
_diffrn_orient_matrix_UB_33      0.0475948
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_l_max       17
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_diffrn_reflns_number            9585
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.9
_exptl_absorpt_coefficient_mu    2.262
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.95284
_exptl_absorpt_correction_type   multi-scan
_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            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'monoclinic prism'
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+0.6935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                2792
_reflns_number_total             3046
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt12501c.txt
_cod_data_source_block           x1277fin
_cod_database_code               7018935