Crystal structures of 2-bromo-1,1,1,3,3,3-hexamethyl-2-(trimethylsilyl)trisilane and 2-bromo-1,1,1,3,3,3-hexaisopropyl-2-(triisopropylsilyl)trisilane
Gulotty, Eva M.; Staples, Richard J.; Biros, Shannon M.; Gaspar, Peter P.; Rath, Nigam P.; Winchester, William R.; Acta Crystallographica Section E 74 (2018) 1142–1146; doi:10.1107/S2056989018009696

data_2242573
_publ_section_title
;
 Crystal structures of
 2-bromo-1,1,1,3,3,3-hexamethyl-2-(trimethylsilyl)trisilane and
 2-bromo-1,1,1,3,3,3-hexaisopropyl-2-(triisopropylsilyl)trisilane
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1142
_journal_page_last               1146
_journal_paper_doi               10.1107/S2056989018009696
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C9 H27 Br1 Si4'
_chemical_formula_moiety         'C9 H27 Br1 Si4'
_chemical_formula_sum            'C9 H27 Br Si4'
_chemical_formula_weight         327.57
_chemical_name_systematic
;
2-Bromo-1,1,1,3,3,3-hexamethyl-2-(trimethylsilyl)trisilane
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6497(19)
_cell_length_b                   15.6497(19)
_cell_length_c                   15.6497(19)
_cell_measurement_reflns_used    3863
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.254
_cell_measurement_theta_min      2.254
_cell_volume                     3832.8(8)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009; Bourhis <i>et al.</i>,
2015)
;
_computing_publication_material
;
CrystalMaker (Palmer, 2007)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11038
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.292
_diffrn_reflns_theta_min         2.254
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+1.4333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                953
_reflns_number_total             1174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5451sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3832.8(14)
_cod_database_code               2242573
_cod_database_fobs_code          2242573
_shelx_estimated_absorpt_t_min   0.413
_shelx_estimated_absorpt_t_max   0.726
_shelx_hkl_checksum              18643
_shelx_res_checksum              5050
_shelxl_version_number           2.014