Crystal structure of 2-cyano-1-methylpyridinium tetrafluoroborate
Vaccaro, Francesca A.; Koplitz, Lynn V.; Mague, Joel T.; Acta Crystallographica Section E 71 (2015) o697–o698; doi:10.1107/S2056989015016011

data_2241081
_publ_section_title
;
 Crystal structure of 2-cyano-1-methylpyridinium tetrafluoroborate
;
_journal_coeditor_code           TK5380
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o697
_journal_page_last               o698
_journal_paper_doi               10.1107/S2056989015016011
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C7 H7 N2 +, B F4 -'
_chemical_formula_moiety         'C7 H7 N2 +, B F4 -'
_chemical_formula_sum            'C7 H7 B F4 N2'
_chemical_formula_weight         205.96
_chemical_name_systematic
;
2-Cyano-1-methylpyridinium tetrafluoroborate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90.312(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9704(16)
_cell_length_b                   7.5527(15)
_cell_length_c                   14.570(3)
_cell_measurement_reflns_used    8457
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9777
_cell_measurement_theta_min      2.5564
_cell_volume                     877.1(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16120
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         29.269
_diffrn_reflns_theta_min         2.555
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.270
_refine_ls_abs_structure_details
;
The absolute structure could not be determined with certainty in this
light-atom structure
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0572P)^2^+0.0910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                3779
_reflns_number_total             4566
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5380sup1.cif
_cod_data_source_block           I
_cod_database_code               2241081
_cod_database_fobs_code          2241081
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              62778
_shelx_res_checksum              43849
_shelxl_version_number           2.014