Bis(8-methyl-2,8-dicarba-<i>closo</i>-dodecaboran-2-yl) triselenide
Ilie, Adriana; Soran, Albert; Laguna, Antonio; Silvestru, Cristian; Acta Crystallographica Section E 67 (2011) o1908–; doi:10.1107/S1600536811025712

data_2231251
_publ_section_title
;
 Bis(8-methyl-2,8-dicarba-<i>closo</i>-dodecaboran-2-yl) triselenide
;
_journal_coeditor_code           PK2331
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1908
_journal_paper_doi               10.1107/S1600536811025712
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H26 B20 Se3'
_chemical_formula_moiety         'C6 H26 B20 Se3'
_chemical_formula_sum            'C6 H26 B20 Se3'
_chemical_formula_weight         551.35
_chemical_name_systematic
;
Bis(8-methyl-2,8-dicarba-<i>closo</i>-dodecaboran-2-yl) triselenide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.947(2)
_cell_length_b                   11.2734(13)
_cell_length_c                   10.8533(12)
_cell_measurement_reflns_used    2078
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      18.47
_cell_measurement_theta_min      2.61
_cell_volume                     2318.2(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'enCIFer (Allen <i>et al.</i>, 2004) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16082
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.753
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.381
_refine_ls_abs_structure_details 'Flack (1983), 1920 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4083
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0497P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                3398
_reflns_number_total             4083
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2331.cif
_cod_data_source_block           I
_cod_original_cell_volume        2318.2(5)
_cod_database_code               2231251
_cod_database_fobs_code          2231251