Evidence for Formation of Silenes Strongly Influenced by Reversed SiC Bond Polarity
El-Sayed, Ibrahim; Guliashvili, Tamaz; Hazell, Rita; Gogoll, Adolf; Ottosson, Henrik; Organic Letters 4 (2002) 1915–; doi:10.1021/ol025920w

data_1507456
_publ_section_title
;
 Evidence for Formation of Silenes Strongly Influenced by Reversed SiC
 Bond Polarity
;
_journal_issue                   11
_journal_name_full               'Organic Letters'
_journal_page_first              1915
_journal_paper_doi               10.1021/ol025920w
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C28 H41 N O Si4'
_chemical_formula_weight         526.05
_chemical_name_systematic
;                                   
3,4-Dimethyl-6-(N,N-diphenyl)-6-(trimethylsilyl)-1-(trimethylsiloxy)
-1-(trimethylsilyl)-1-silacyclohex-3-ene
;
_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_type_scat_source           IntTabIV
_cell_angle_alpha                97.649(1)
_cell_angle_beta                 99.830(2)
_cell_angle_gamma                95.559(2)
_cell_formula_units_Z            4
_cell_length_a                   11.1473(9)
_cell_length_b                   12.954(1)
_cell_length_c                   22.317(2)
_cell_measurement_reflns_used    7287
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.4
_cell_volume                     3123.4(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
;                                   
      ORTEP-III (Burnett & Johnson,  1996), KRYSTAL                     
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'modified ORFLS(1962), KRYSTAL'
_computing_structure_solution
;                                   
     SIR97 (Altomare et al., 1997 ), KRYSTAL                            
;
_diffrn_ambient_temperature      120
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43885
_diffrn_reflns_reduction_process 43885
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            colourlesS
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       box
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.97(8)
_refine_diff_density_min         -0.63(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.52
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     635
_refine_ls_number_reflns         13791
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef IntTabIV
_refine_ls_weighting_details
;                                   
w= 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^- |F|}^2^                           
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.066
_reflns_number_gt                13791
_reflns_number_total             17856
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ol025920w_s1.cif
_cod_data_source_block           cpd-6a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3123.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        C28H41NOSi4
_cod_database_code               1507456