1,3-Bis[chlorobis(dimethylphenylsilyl)methyl]triselane
Klapötke, Thomas M.; Krumm, Burkhard; Scherr, Matthias; Acta Crystallographica Section E 63 (2007) o1965–o1966; doi:10.1107/S1600536807013256

data_2212803
_publ_section_title
;
 1,3-Bis[chlorobis(dimethylphenylsilyl)methyl]triselane
;
_journal_coeditor_code           BT2303
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1965
_journal_page_last               o1966
_journal_paper_doi               10.1107/S1600536807013256
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C34 H44 Cl2 Se3 Si4'
_chemical_formula_moiety         'C34 H44 Cl2 Se3 Si4'
_chemical_formula_sum            'C34 H44 Cl2 Se3 Si4'
_chemical_formula_weight         872.84
_chemical_name_systematic
;
1,3-Bis[chlorobis(dimethylphenylsilyl)methyl]triselane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                TpsiCl_Se3_cx083_Krumm
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_cell_angle_alpha                94.688(5)
_cell_angle_beta                 107.801(5)
_cell_angle_gamma                91.108(5)
_cell_formula_units_Z            2
_cell_length_a                   11.297(5)
_cell_length_b                   13.012(5)
_cell_length_c                   13.751(5)
_cell_measurement_reflns_used    3128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9990
_cell_measurement_theta_min      3.6945
_cell_volume                     1916.0(13)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area-detector'
_diffrn_measurement_method       \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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.3503
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13467
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.9990
_diffrn_reflns_theta_min         3.6945
_exptl_absorpt_coefficient_mu    3.167
_exptl_absorpt_correction_T_max  0.83000
_exptl_absorpt_correction_T_min  0.46096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.5130(10)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.682
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                7407
_reflns_number_total             11156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2303.cif
_cod_data_source_block           I
_cod_database_code               2212803
_cod_database_fobs_code          2212803