Syntheses and crystal structures of 2-methyl-1,1,2,3,3-pentaphenyl-2-silapropane and 2-methyl-1,1,3,3-tetraphenyl-2-silapropan-2-ol
Williams, Alexandra; Brown, Michelle; Staples, Richard J.; Biros, Shannon M.; Winchester, William R.; Acta Crystallographica Section E 75 (2019) 1339–1343; doi:10.1107/S2056989019011265

data_2243069
_publ_section_title
;
 Syntheses and crystal structures of
 2-methyl-1,1,2,3,3-pentaphenyl-2-silapropane and
 2-methyl-1,1,3,3-tetraphenyl-2-silapropan-2-ol
;
_journal_coeditor_code           SU5509
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1339
_journal_page_last               1343
_journal_paper_doi               10.1107/S2056989019011265
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C27 H26 O Si'
_chemical_formula_moiety         'C27 H26 O Si'
_chemical_formula_sum            'C27 H26 O Si'
_chemical_formula_weight         394.57
_chemical_name_systematic
;
2-Methyl-1,1,3,3-tetraphenyl-2-silapropan-2-ol
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.363(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8576(5)
_cell_length_b                   13.2995(6)
_cell_length_c                   14.3948(6)
_cell_measurement_reflns_used    1512
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.618
_cell_measurement_theta_min      3.977
_cell_volume                     2128.20(16)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_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
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11901
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.102
_diffrn_reflns_theta_min         3.976
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0793P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                2414
_reflns_number_total             4113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5509sup1.cif
_cod_data_source_block           II
_cod_database_code               2243069
_cod_database_fobs_code          2243069
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.919
_shelx_hkl_checksum              31272
_shelx_res_checksum              19185