7,8-Diphenyl-9-dimethylsulfido-10,11-μ-hydro-7,8-dicarba-<i>nido</i>-undecaborane(9)
Ellis, David; Rosair, Georgina M.; Robertson, Susan; Welch, Alan J.; Acta Crystallographica Section C 56 (2000) 1399–1400; doi:10.1107/S0108270100011471

data_2011513
_publ_section_title
7,8-Diphenyl-9-dimethylsulfido-10,11-\m-hydro-7,8-dicarba-<i>nido</i>-undecaborane(9)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1399
_journal_page_last               1400
_journal_paper_doi               10.1107/S0108270100011471
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C16 H25 B9 S'
_chemical_formula_weight         346.71
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.581(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.039(2)
_cell_length_b                   15.2610(16)
_cell_length_c                   21.319(5)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      16.24
_cell_measurement_theta_min      2.66
_cell_volume                     4044.1(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1999)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0333
_diffrn_reflns_av_sigmaI/netI    .0600
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8786
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .156
_exptl_absorpt_correction_T_max  .968
_exptl_absorpt_correction_T_min  .924
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          .62
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .21
_refine_diff_density_max         .399
_refine_diff_density_min         -.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          .0755
_refine_ls_R_factor_gt           .0496
_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^)+(0.0523P)^2^+1.8495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1291
_reflns_number_gt                5279
_reflns_number_total             7111
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1115.cif
_cod_data_source_block           1
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 
;
_cod_original_cell_volume        4044.2(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011513
_cod_database_fobs_code          2011513