Crystal structure of 2-cyano-1-methyl-pyridinium bromide.
Nguyen, Vu D.; McCormick, Cameron A.; Pascal, Jr, Robert A; Mague, Joel T.; Koplitz, Lynn V.; Acta crystallographica. Section E, Crystallographic communications 71 (2015) o854–5; doi:10.1107/S2056989015019167

data_2311318
_publ_section_title
;
 Crystal structure of 2-cyano-1-methyl-pyridinium bromide.
;
_journal_coeditor_code           HB7523
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              o854
_journal_page_last               5
_journal_paper_doi               10.1107/S2056989015019167
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C7 H7 N2 +, Br -'
_chemical_formula_moiety         'C7 H7 N2 +, Br -'
_chemical_formula_sum            'C7 H7 Br N2'
_chemical_formula_weight         199.06
_chemical_name_systematic
;
2-Cyano-1-methylpyridinium bromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.4190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3039(12)
_cell_length_b                   6.5892(6)
_cell_length_c                   9.3753(8)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      29.1180
_cell_measurement_theta_min      2.1742
_cell_volume                     821.13(13)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2014) and <i>CELL_NOW</i> (Sheldrick,
2008a)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008b)
;
_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 0.986
_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  0.0210
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22367
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         29.118
_diffrn_reflns_theta_min         2.174
_exptl_absorpt_coefficient_mu    4.932
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0234P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                1084
_reflns_number_total             1179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7523sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2311318
_shelx_estimated_absorpt_t_min   0.443
_shelx_estimated_absorpt_t_max   0.743
_shelx_hkl_checksum              14967
_shelx_res_checksum              68520