Crystal structure of ({4-[(4-bromophenyl)ethynyl]-3,5-diethylphenyl}ethynyl)triisopropylsilane
Shu, Caiyun; Moxey, Graeme J.; Barlow, Adam; Morshedi, Mahbod; Acta Crystallographica Section E 71 (2015) o321–o322; doi:10.1107/S2056989015007252

data_2240677
_publ_section_title
;
 Crystal structure of
 ({4-[(4-bromophenyl)ethynyl]-3,5-diethylphenyl}ethynyl)triisopropylsilane
;
_journal_coeditor_code           HG5438
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o321
_journal_page_last               o322
_journal_paper_doi               10.1107/S2056989015007252
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C29 H37 Br Si'
_chemical_formula_moiety         'C29 H37 Br Si'
_chemical_formula_sum            'C29 H37 Br Si'
_chemical_formula_weight         493.58
_chemical_name_systematic
({4-[(4-Bromophenyl)ethynyl]-3,5-diethylphenyl}ethynyl)triisopropylsilane
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.2791(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9043(2)
_cell_length_b                   8.50185(11)
_cell_length_c                   22.6111(3)
_cell_measurement_reflns_used    7858
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1110
_cell_measurement_theta_min      3.1350
_cell_volume                     2720.57(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, EosS2)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17549
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.285
_diffrn_reflns_theta_min         4.118
_exptl_absorpt_coefficient_mu    2.558
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2014), based on expressions derived by Clark &
Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.1863
_exptl_crystal_size_mid          0.0551
_exptl_crystal_size_min          0.0476
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0487P)^2^+0.7988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                4677
_reflns_number_total             5355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5438sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2720.56(7)
_cod_database_code               2240677
_cod_database_fobs_code          2240677
_shelx_hkl_checksum              14044
_shelx_res_checksum              1414
_shelxl_version_number           .2013