Synthesis and Reactivity of Several Stable 1-Silaallenes
Trommer, Martin; Miracle, Gary E.; Eichler, Barrett E.; Powell, Douglas R.; West, Robert; Organometallics 16 (1997) 5737–; doi:10.1021/om970246l

data_4078351
_publ_section_title
;
 Synthesis and Reactivity of Several Stable 1-Silaallenes
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5737
_journal_paper_doi               10.1021/om970246l
_journal_volume                  16
_journal_year                    1997
_chemical_formula_sum            'C34 H52 Si'
_chemical_formula_weight         488.85
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.982(4)
_cell_length_b                   16.842(9)
_cell_length_c                   26.031(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      22.5
_cell_volume                     6130(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Siemens P3f'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4940
_diffrn_reflns_theta_max         56.99
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        8.0
_diffrn_standards_interval_count 45
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent prism'
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.294
_refine_ls_goodness_of_fit_obs   1.337
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.282
_refine_ls_restrained_S_obs      1.315
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_obs          0.1076
_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^)+(0.1762P)^2^+15.2347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3715
_refine_ls_wR_factor_obs         0.2998
_reflns_number_observed          2595
_reflns_number_total             4129
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om5737.cif
_cod_data_source_block           compound_8-b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1762P)^2^+15.2347P] 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^)+(0.1762P)^2^+15.2347P] 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        6129.9(41)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4078351