(2,2'-Bipyridyl-<i>N</i>,<i>N</i>')(bicyclo[3.3.1]nonane-<i>C</i>^1^,<i>C</i>^5^)boronium trifluoromethanesulfonate
Ma, Kuangbiao; Bats, Jan W.; Wagner, Matthias; Acta Crystallographica Section E 57 (2001) o846–o848; doi:10.1107/S1600536801013083

data_2200399
_publ_section_title
;(2,2'-Bipyridyl-<i>N</i>,<i>N</i>')(bicyclo[3.3.1]nonane-<i>C</i>^1^,<i>C</i>^5^)boronium
 trifluoromethanesulfonate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o846
_journal_page_last               o848
_journal_paper_doi               10.1107/S1600536801013083
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C18 H22 B N2 1+, C F3 O3 S 1-'
_chemical_formula_moiety         'C18 H22 B N2 1+, C F3 O3 S 1-'
_chemical_formula_sum            'C19 H22 B F3 N2 O3 S'
_chemical_formula_weight         426.26
_chemical_name_systematic
;
2,2'-bipyridyl-9-boroniumbicyclo[3.3.1]nonane trifluoromethanesulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.511(9)
_cell_angle_beta                 96.598(10)
_cell_angle_gamma                93.007(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2198(19)
_cell_length_b                   10.3158(14)
_cell_length_c                   10.7956(11)
_cell_measurement_reflns_used    211
_cell_measurement_temperature    146(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     937.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      146(2)
_diffrn_measured_fraction_theta_full .980
_diffrn_measured_fraction_theta_max .910
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0291
_diffrn_reflns_av_sigmaI/netI    .0305
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21094
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         34.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  600
_diffrn_standards_number         277
_exptl_absorpt_coefficient_mu    .227
_exptl_absorpt_correction_T_max  .9464
_exptl_absorpt_correction_T_min  .9069
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             444
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .27
_refine_diff_density_max         .464
_refine_diff_density_min         -.432
_refine_ls_extinction_coef       .0050(16)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         6966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          .0537
_refine_ls_R_factor_gt           .0379
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.04P)^2^+0.30P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0975
_reflns_number_gt                5659
_reflns_number_total             6966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6072.cif
_cod_data_source_block           II
_cod_database_code               2200399
_cod_database_fobs_code          2200399