1-Chloromethyl-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate deuterochloroform solvate
Batsanov, Andrei S.; Trmcic, Jelena; Sandford, Graham; Acta Crystallographica Section E 61 (2005) o681–o682; doi:10.1107/S1600536805004411

data_2205371
_publ_section_title
;
 1-Chloromethyl-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate
 deuterochloroform solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o681
_journal_page_last               o682
_journal_paper_doi               10.1107/S1600536805004411
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C7 H14 Cl N2 +, B F4 -, C D Cl3'
_chemical_formula_moiety         'C7 H14 Cl N2 +, B F4 -, C D Cl3'
_chemical_formula_sum            'C8 H14 B Cl4 D F4 N2'
_chemical_formula_weight         368.84
_chemical_name_systematic
;
1-Chloromethyl-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate
deuterochloroform solvate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.368(3)
_cell_length_b                   8.4961(11)
_cell_length_c                   7.4726(10)
_cell_measurement_reflns_used    884
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      12.2
_cell_volume                     1420.1(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_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  0.045
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16850
_diffrn_reflns_theta_full        29.1
_diffrn_reflns_theta_max         29.1
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.21
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.040
_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^)+(0.0364P)^2^+1.1232P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                1760
_reflns_number_total             2037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6209.cif
_cod_data_source_block           I
_cod_database_code               2205371
_cod_database_fobs_code          2205371