Crystal structures of three sterically congested disilanes
Pichaandi, Kothanda Rama; Mague, Joel T.; Fink, Mark J.; Acta Crystallographica Section E 73 (2017) 448–452; doi:10.1107/S2056989017002602

data_2242048
_publ_section_title
;
 Crystal structures of three sterically congested disilanes
;
_journal_coeditor_code           SU5352
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              448
_journal_page_last               452
_journal_paper_doi               10.1107/S2056989017002602
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C32 H38 Si2'
_chemical_formula_moiety         'C32 H38 Si2'
_chemical_formula_sum            'C32 H38 Si2'
_chemical_formula_weight         478.80
_chemical_name_systematic
;
1,2-Di-<i>tert</i>-butyl-1,1,2,2-tetraphenyldisilane
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.4520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5622(5)
_cell_length_b                   10.2107(6)
_cell_length_c                   15.4586(10)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.273
_cell_measurement_theta_min      2.390
_cell_volume                     1345.37(14)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23513
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         29.522
_diffrn_reflns_theta_min         2.389
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.5552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                3065
_reflns_number_total             3566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5352sup1.cif
_cod_data_source_block           3
_cod_database_code               2242048
_cod_database_fobs_code          2242048
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              72592
_shelx_res_checksum              36033