2-Vinylpyridine‒tris(pentafluorophenyl)borane hexane monosolvate
Klahn, Marcus; Spannenberg, Anke; Rosenthal, Uwe; Acta Crystallographica Section E 68 (2012) o1261–; doi:10.1107/S1600536812013153

data_2234439
_publ_section_title
;
 2-Vinylpyridine--tris(pentafluorophenyl)borane hexane monosolvate
;
_journal_coeditor_code           VM2164
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1261
_journal_paper_doi               10.1107/S1600536812013153
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C25 H7 B F15 N , C6 H14'
_chemical_formula_moiety         'C25 H7 B F15 N , C6 H14'
_chemical_formula_sum            'C31 H21 B F15 N'
_chemical_formula_weight         703.30
_chemical_name_systematic
;
2-Vinylpyridine--tris(pentafluorophenyl)borane hexane monosolvate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.8890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4173(2)
_cell_length_b                   17.1269(3)
_cell_length_c                   13.9211(2)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.34
_cell_volume                     2907.29(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            55747
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.16
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
Contributions of disordered solvent molecules were removed from the
diffraction data with PLATON / SQUEEZE (van der Sluis & Spek, 1990;
Spek, 2009).
;
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+2.2216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                5324
_reflns_number_total             6929
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2164.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234439
_cod_database_fobs_code          2234439