9-(Pyrrolidinium-1-yl)-9-boranuidabicyclo[3.3.1]nonane
Herbig, Marcus; Böhme, Uwe; IUCrData 8 (2023) x230332–; doi:10.1107/S2414314623003322

data_1568936
_publ_contact_author
;Uwe B\"ohme
 Institut f\"ur Anorganische Chemie
 Technische Universit\"at Bergakademie Freiberg
 Leipziger Str. 29
 09599 Freiberg
 Germany
;
_publ_section_title
;
 9-(Pyrrolidinium-1-yl)-9-boranuidabicyclo[3.3.1]nonane
;
_journal_coeditor_code           IM4018
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x230332
_journal_paper_doi               10.1107/S2414314623003322
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C12 H24 B N'
_chemical_formula_moiety         'C12 H24 B N'
_chemical_formula_sum            'C12 H24 B N'
_chemical_formula_weight         193.13
_chemical_name_systematic
;
9-(Pyrrolidinium-1-yl)-9-boranuidabicyclo[3.3.1]nonane
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                81.305(4)
_cell_angle_beta                 84.313(4)
_cell_angle_gamma                82.068(4)
_cell_formula_units_Z            6
_cell_length_a                   10.0432(5)
_cell_length_b                   12.7045(6)
_cell_length_c                   14.3846(7)
_cell_measurement_reflns_used    33005
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.65
_cell_volume                     1791.19(15)
_computing_cell_refinement
;
X-AREA (Stoe, 2009)
;
_computing_data_collection
;
X-AREA (Stoe, 2009)
;
_computing_data_reduction
;
X-RED (Stoe, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      153
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33005
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.874
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.9305
_exptl_absorpt_correction_T_min  0.8055
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED; Stoe, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_description       Prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8226
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.5868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                6579
_reflns_number_total             8226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            im4018.cif
_cod_data_source_block           I
_cod_database_code               1568936
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.976
_shelx_hkl_checksum              71596
_shelx_res_checksum              50038