<i>N</i>-Boranyl-<i>N</i>-(trimethylsilyl)pyrrolidine
Jaganyi, Deogratius; Chathuri, Udhir; Munro, Orde Q.; Acta Crystallographica Section E 63 (2007) o2689–o2689; doi:10.1107/S1600536807019344

data_2213405
_publ_section_title
;
 <i>N</i>-Boranyl-<i>N</i>-(trimethylsilyl)pyrrolidine
;
_journal_coeditor_code           HK2228
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2689
_journal_page_last               o2689
_journal_paper_doi               10.1107/S1600536807019344
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H20 B N Si'
_chemical_formula_moiety         'C7 H20 B N Si'
_chemical_formula_sum            'C7 H20 B N Si'
_chemical_formula_weight         157.14
_chemical_name_systematic
;
<i>N</i>-Boranyl-<i>N</i>-(trimethylsilyl)pyrrolidine
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.080(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.613(5)
_cell_length_b                   10.321(5)
_cell_length_c                   11.753(5)
_cell_measurement_reflns_used    4177
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.8768
_cell_measurement_theta_min      3.7566
_cell_volume                     1003.9(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis  RED'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 8.4190
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.598
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 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  0.0164
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6834
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         33.89
_diffrn_reflns_theta_min         3.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 33
_diffrn_standards_interval_time  0
_diffrn_standards_number         16
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.04
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                1970
_reflns_number_total             2436
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2228.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213405
_cod_database_fobs_code          2213405