[2-(<i>tert</i>-Butyldimethylsilyl)phenyl]diphenyl(2,2,4,4-tetramethylpent-3-yloxy)silane and its Disilane Precursor, 1-<i>tert</i>-Butyl-1,1-dimethyl-2,2,2-triphenyldisilane
Leigh, William J.; Kroll, Elizabeth C.; Toltl, Nicholas P.; Britten, James F.; Acta Crystallographica Section C 53 (1997) IUC9700006–; doi:10.1107/S0108270197099496

data_2006250
_publ_section_title
;[2-(<i>tert</i>-Butyldimethylsilyl)phenyl]diphenyl(2,2,4,4-tetramethylpent-3-yloxy)silane
 and its Disilane Precursor,
 1-<i>tert</i>-Butyl-1,1-dimethyl-2,2,2-triphenyldisilane
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9700006
_journal_paper_doi               10.1107/S0108270197099496
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C33 H48 O1 Si2'
_chemical_formula_sum            'C33 H48 O Si2'
_chemical_formula_weight         516.89
_chemical_melting_point          .445E-305
_chemical_name_systematic
;
[2-(tert-Butyldimethylsilyl)phenyl]diphenyl(2,2,4,4-tetramethylpent-3-yl-
oxy)silane
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   25.977(3)
_cell_length_b                   25.978(7)
_cell_length_c                   9.437(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      120
_cell_measurement_theta_min      3
_cell_volume                     6368(3)
_computing_cell_refinement       'AFC6 (MSC)'
_computing_data_collection       'AFC6 (MSC)'
_computing_data_reduction        'teXsan PROCESS (MSC)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  'SHELXTL (Sheldrick, 1995)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1995)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC6R diffractometer'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.093
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5413
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        2.50
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.16
_exptl_absorpt_correction_T_max  .901
_exptl_absorpt_correction_T_min  .865
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
empirical via \y scans
applied in teXsan/PROCESS (MSC)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      1.00
_exptl_crystal_density_method    floatation
_exptl_crystal_description       needle
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.220
_refine_ls_abs_structure_details
'   Flack H D (1983), Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.09(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   0.983
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      0.983
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_obs          .0797
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2(Fo^2^)+(0.1059P)^2^+17.5487P] where P=(Fo^2^+2Fc^2^)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2631
_refine_ls_wR_factor_obs         .1900
_reflns_number_observed          3198
_reflns_number_total             5224
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            qb0006.cif
_cod_data_source_block           5c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2(Fo^2^)+(0.1059P)^2^+17.5487P] where P=(Fo^2^+2Fc^2^)/3''
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2(Fo^2^)+(0.1059P)^2^+17.5487P] where P=(Fo^2^+2Fc^2^)/3''.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6368.8(9)
_cod_original_formula_sum        'C33 H48 O1 Si2'
_cod_database_code               2006250
_cod_database_fobs_code          2006250