β-Donor Bonds in SiON Units: An Inherent Structure- Determining Property Leading to (4 + 4)-Coordination in Tetrakis-(N,N-dimethylhydroxylamido)silane
Norbert W. Mitzel; Alexander J. Blake; David W. H. Rankin; Journal of the American Chemical Society 119 (1997) 4143–4148; doi:10.1021/ja9640004

data_4116967
_publ_section_title
;
 \b-Donor Bonds in SiON Units: An Inherent Structure- Determining Property
 Leading to (4 + 4)-Coordination in
 Tetrakis-(N,N-dimethylhydroxylamido)silane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4143
_journal_page_last               4148
_journal_paper_doi               10.1021/ja9640004
_journal_volume                  119
_journal_year                    1997
_chemical_formula_structural     'C8 H24 N4 O4 Si'
_chemical_formula_sum            'C8 H24 N4 O4 Si'
_chemical_formula_weight         268.40
_chemical_name_systematic
;
 Tetrakis(N,N-dimethylhydroxylamino)silane
;
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.88(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.094(3)
_cell_length_b                   19.200(8)
_cell_length_c                   10.138(4)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1499.4(11)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1990a)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1990a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1992)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1992)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method       'omega-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2637
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       Plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.31
_refine_diff_density_rms         0.06
_refine_ls_extinction_coef       0.0042(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.389
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_obs          0.0457
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+1.3460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2731
_refine_ls_wR_factor_obs         0.0986
_reflns_number_observed          1804
_reflns_number_total             2637
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9640004_1.cif
_cod_data_source_block           sionme
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+1.3460P] 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^)+(0.0498P)^2^+1.3460P] 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        1499.4(10)
_cod_database_code               4116967