2-Cyano-1-methylpyridinium nitrate
Koplitz, Lynn V.; Mague, Joel T.; Kammer, Michael N.; McCormick, Cameron A.; Renfro, Heather E.; Vumbaco, David J.; Acta Crystallographica Section E 68 (2012) o1653–; doi:10.1107/S1600536812019460

data_2235027
_publ_section_title
;
 2-Cyano-1-methylpyridinium nitrate
;
_journal_coeditor_code           HB6770
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1653
_journal_paper_doi               10.1107/S1600536812019460
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C7 H7 N2 +, N O3 -'
_chemical_formula_moiety         'C7 H7 N2 +, N O3 -'
_chemical_formula_sum            'C7 H7 N3 O3'
_chemical_formula_weight         181.16
_chemical_name_systematic
;
2-Cyano-1-methylpyridinium nitrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.302(3)
_cell_length_b                   6.1012(10)
_cell_length_c                   8.0318(13)
_cell_measurement_reflns_used    1462
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.50
_cell_volume                     798.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction
'SAINT (Bruker, 2009) and CELL_NOW (Sheldrick, 2008<i>b</i>)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>a</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>a</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>a</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>a</i>)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
'Bruker SMART APEX CCD <b>[or Bruker APEXII CCD?]</b>'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25942
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.775
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0984P)^2^+0.1829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                1005
_reflns_number_total             1143
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6770.cif
_cod_data_source_block           I
_cod_database_code               2235027
_cod_database_fobs_code          2235027