1-Phenyl-5-{[2-(trimethylsilyl)ethyl]sulfonyl}-1<i>H</i>-tetrazole
Tymann, David; Nelson, Björn; Strohmann, Carsten; Preut, Hans; Hiersemann, Martin; Acta Crystallographica Section E 67 (2011) o2369–; doi:10.1107/S1600536811030492

data_2231533
_publ_section_title
;
 1-Phenyl-5-{[2-(trimethylsilyl)ethyl]sulfonyl}-1<i>H</i>-tetrazole
;
_journal_coeditor_code           HG5066
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2369
_journal_paper_doi               10.1107/S1600536811030492
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H18 N4 O2 S Si'
_chemical_formula_moiety         'C12 H18 N4 O2 S Si'
_chemical_formula_sum            'C12 H18 N4 O2 S Si'
_chemical_formula_weight         310.45
_chemical_name_systematic
;
1-Phenyl-5-{[2-(trimethylsilyl)ethyl]sulfonyl}-1<i>H</i>-tetrazole
;
_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                 106.902(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3126(4)
_cell_length_b                   13.2707(4)
_cell_length_c                   10.8277(4)
_cell_measurement_reflns_used    16653
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.2166
_cell_measurement_theta_min      2.4233
_cell_volume                     1555.30(10)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22841
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_correction_T_min  0.8678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.3668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                2961
_reflns_number_total             3384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5066.cif
_cod_data_source_block           I
_cod_original_cell_volume        1555.31(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231533
_cod_database_fobs_code          2231533