3-[3,5-Dimethoxy-2-(trimethylsilyl)phenyl]-4-trimethylsilylsydnone
Grossie, David A.; Sun, Lihong; Turnbull, Kenneth; Acta Crystallographica Section E 63 (2007) o2042–o2043; doi:10.1107/S160053680701361X

data_2213424
_publ_section_title
;
 3-[3,5-Dimethoxy-2-(trimethylsilyl)phenyl]-4-trimethylsilylsydnone
;
_journal_coeditor_code           KP2079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2042
_journal_page_last               o2043
_journal_paper_doi               10.1107/S160053680701361X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H26 N2 O4 Si2'
_chemical_formula_moiety         'C16 H26 N2 O4 Si2'
_chemical_formula_sum            'C16 H26 N2 O4 Si2'
_chemical_formula_weight         366.57
_chemical_name_systematic
;
3-[3,5-Dimethoxy-2-(trimethylsilyl)phenyl]-4-trimethylsilylsydnone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.786(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5402(12)
_cell_length_b                   8.1958(8)
_cell_length_c                   19.3421(19)
_cell_measurement_reflns_used    8711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.7
_cell_volume                     1964.6(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material
;
SCAIL (McArdle, 1995), PLATON (Spek, 2003) and Mercury
(Macrae <i>et al.</i>,  2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22233
_diffrn_reflns_theta_full        30.48
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.534
_exptl_crystal_size_mid          0.406
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         5968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0424P)^2^+2.5797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                5726
_reflns_number_total             5968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2079.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213424
_cod_database_fobs_code          2213424