Bis(2-naphthylmethyl)diphenylsilane
Monroe, Thomas Blake; Thomas, Andy A.; Jones, Daniel S.; Ogle, Craig A.; Acta Crystallographica Section E 66 (2010) o132–; doi:10.1107/S1600536809047412

data_2224619
_publ_section_title
;
 Bis(2-naphthylmethyl)diphenylsilane
;
_journal_coeditor_code           FL2263
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o132
_journal_paper_doi               10.1107/S1600536809047412
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C34 H28 Si1'
_chemical_formula_moiety         'C34 H28 Si1'
_chemical_formula_sum            'C34 H28 Si'
_chemical_formula_weight         464.65
_chemical_name_systematic
;
Bis(2-naphthylmethyl)diphenylsilane
;
_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_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.820(9)
_cell_angle_beta                 83.767(11)
_cell_angle_gamma                70.575(11)
_cell_formula_units_Z            2
_cell_length_a                   9.4884(14)
_cell_length_b                   11.0673(13)
_cell_length_c                   13.3450(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      40.34
_cell_measurement_theta_min      9.65
_cell_volume                     1280.8(3)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997) and
<i>Mercury</i> (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Non-profiled \w/2\q'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9101
_diffrn_reflns_theta_full        67.44
_diffrn_reflns_theta_max         67.44
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 165
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.9440
_exptl_absorpt_correction_T_max  0.9541
_exptl_absorpt_correction_T_min  0.8144
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970))
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.203
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.1595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                3060
_reflns_number_total             4618
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2263.cif
_cod_data_source_block           I
_cod_database_code               2224619
_cod_database_fobs_code          2224619