(N,N-Dimethylaminoxy)trifluorosilane: Strong, Dipole Moment Driven Changes in the Molecular Geometry Studied by Experiment and Theory in Solid, Gas, and Solution Phases
Norbert W. Mitzel; Udo Losehand; Anan Wu; Dieter Cremer; David W. H. Rankin; Journal of the American Chemical Society 122 (2000) 4471–4482; doi:10.1021/ja994542w

data_4116000
_publ_section_title
;
 (N,N-Dimethylaminoxy)trifluorosilane: Strong, Dipole Moment Driven
 Changes in the Molecular Geometry Studied by Experiment and Theory in
 Solid, Gas, and Solution Phases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4471
_journal_page_last               4482
_journal_paper_doi               10.1021/ja994542w
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C2 H6 F3 N O Si'
_chemical_formula_weight         145.17
_chemical_name_systematic
; 
 O-Trifluorosilyl-N,N-dimethylhydroxylamine
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.408(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8709(8)
_cell_length_b                   9.8771(8)
_cell_length_c                   10.491(3)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      19
_cell_volume                     589.21(19)
_computing_cell_refinement       CAD4-Software
_computing_data_collection       CAD4-Software
_computing_data_reduction        CADSHEL
_computing_molecular_graphics    'SHELXTL 5.01'
_computing_publication_material  'SHELXTL 5.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4247
_diffrn_reflns_theta_full        40.07
_diffrn_reflns_theta_max         40.07
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       Cylinder
_exptl_crystal_F_000             296
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         3635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+0.0235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                2373
_reflns_number_total             3635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja994542w.cif
_cod_data_source_block           los27
_cod_original_cell_volume        589.2(2)
_cod_database_code               4116000