O-Oximatosilanes: weak β-donor interactions as secondary bonds
Losehand, Udo; Mitzel, Norbert W.; Journal of the Chemical Society, Dalton Transactions  (1998) 2537–; doi:10.1039/a802914h

data_7028143
_publ_section_title
;
 O-Oximatosilanes: weak \b-donor interactions as secondary bonds
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2537
_journal_paper_doi               10.1039/a802914h
_journal_year                    1998
_chemical_formula_sum            'C6 H14 N2 O2 Si'
_chemical_formula_weight         174.28
_chemical_melting_point          258.15
_chemical_name_systematic
; 
Bis(acetonoximato)silane
;
_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_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                87.16(1)
_cell_angle_beta                 79.61(1)
_cell_angle_gamma                64.19(1)
_cell_formula_units_Z            2
_cell_length_a                   7.068(1)
_cell_length_b                   7.375(1)
_cell_length_c                   10.963(1)
_cell_measurement_reflns_used    92
_cell_measurement_temperature    194(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      19
_cell_volume                     505.75(12)
_computing_cell_refinement       CAD4-Software
_computing_data_collection       CAD4-Software
_computing_data_reduction        CADSHEL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      470(2)
_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    0.0128
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2193
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        None
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       Column
_exptl_crystal_F_000             188
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_obs          0.0441
_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^)+(0.0870P)^2^+0.0710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1280
_refine_ls_wR_factor_obs         0.1191
_reflns_number_observed          1876
_reflns_number_total             2193
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            h802914sup1.cif
_cod_data_source_block           los9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-79(2)' was changed to
'194(2)' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_chemical_melting_point' value '-15' was changed to
'258.15' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0710P] 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^)+(0.0870P)^2^+0.0710P] 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        505.75(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028143