3-(2-Bromophenyl)-4-(triisopropylsilyl)sydnone
Grossie, David A.; Turnbull, Kenneth; Krein, Douglas M.; Acta Crystallographica Section E 57 (2001) o985–o987; doi:10.1107/S160053680101563X

data_2200742
_publ_section_title
;
 3-(2-Bromophenyl)-4-(triisopropylsilyl)sydnone
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o985
_journal_page_last               o987
_journal_paper_doi               10.1107/S160053680101563X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C17 H25 Br N2 O2 Si'
_chemical_formula_moiety         'C17 H25 Br N2 O2 Si'
_chemical_formula_sum            'C17 H25 Br N2 O2 Si'
_chemical_formula_weight         397.39
_chemical_name_common
3-(2'-Bromophenyl)-4-(tri-iso-propylsilyl)-sydnone
_chemical_name_systematic
;
3-(2-Bromophenyl)-4-(triisopropylsilyl)sydnone
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.820(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7560(18)
_cell_length_b                   12.772(2)
_cell_length_c                   12.8527(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.93
_cell_measurement_theta_min      3.16
_cell_volume                     1928.8(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD (McArdle, 1995)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'OSCAIL (McArdle, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0124
_diffrn_reflns_av_sigmaI/netI    .1289
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6088
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.2030
_exptl_absorpt_correction_T_max  .5910
_exptl_absorpt_correction_T_min  .4766
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular solid with sharp bounding edges'
_exptl_crystal_F_000             824
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .406
_refine_diff_density_min         -.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .755
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .755
_refine_ls_R_factor_all          .1481
_refine_ls_R_factor_gt           .0422
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0615P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1200
_reflns_number_gt                2262
_reflns_number_total             5605
_reflns_threshold_expression     I<2\s(I)
_cod_data_source_file            om6056.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200742
_cod_database_fobs_code          2200742