Reactivity Studies of a Stable N-Heterocyclic Silylene with Triphenylsilanol and Pentafluorophenol
Azhakar, Ramachandran; Ghadwal, Rajendra S.; Roesky, Herbert W.; Granitzka, Markus; Stalke, Dietmar; Organometallics 31 (2012) 5506–; doi:10.1021/om300476q

data_4078865
_publ_section_title
;
 Reactivity Studies of a Stable N-Heterocyclic Silylene with
 Triphenylsilanol and Pentafluorophenol
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              5506
_journal_paper_doi               10.1021/om300476q
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C41 H42 F10 N2 O2 Si'
_chemical_formula_sum            'C41 H42 F10 N2 O2 Si'
_chemical_formula_weight         812.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.375(2)
_cell_length_b                   20.977(3)
_cell_length_c                   15.757(2)
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.355
_cell_volume                     3971.1(11)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'APEX2 v2011.2'
_computing_data_reduction        'SAINT V7.68A'
_computing_structure_refinement  'SHELXL in SHELXTL Version 2008/3'
_computing_structure_solution    'SHELXS in SHELXTL Version 2008/3'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Apex Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            64390
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.9208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9104
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+1.6687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                7908
_reflns_number_total             9104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300476q_si_003.cif
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3971.1(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4078865