2-Cyanoanilinium iodide
Vumbaco, David J.; Kammer, Michael N.; Koplitz, Lynn V.; Mague, Joel T.; Acta Crystallographica Section E 69 (2013) o1288–; doi:10.1107/S1600536813019314

data_2238358
_publ_section_title
;
 2-Cyanoanilinium iodide
;
_journal_coeditor_code           HB7106
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1288
_journal_paper_doi               10.1107/S1600536813019314
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C7 H7 N2 +, I -'
_chemical_formula_moiety         'C7 H7 N2 +, I -'
_chemical_formula_sum            'C7 H7 I N2'
_chemical_formula_weight         246.05
_chemical_name_systematic
;
2-Cyanoanilinium iodide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1474(15)
_cell_length_b                   8.6979(13)
_cell_length_c                   18.073(3)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.090
_cell_measurement_theta_min      2.254
_cell_volume                     1595.1(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2010)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2010)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2010)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL2013</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXM</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_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  0.0390
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25911
_diffrn_reflns_theta_full        28.850
_diffrn_reflns_theta_max         29.090
_diffrn_reflns_theta_min         2.254
_exptl_absorpt_coefficient_mu    3.939
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.157
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.583
_refine_ls_extinction_coef       0.00151(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL2013</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+0.7585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0408
_reflns_number_gt                2030
_reflns_number_total             2112
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7106.cif
_cod_data_source_block           I
_cod_original_cell_volume        1595.2(4)
_cod_database_code               2238358
_cod_database_fobs_code          2238358
_shelx_estimated_absorpt_t_min   0.514
_shelx_estimated_absorpt_t_max   0.577
_shelx_hkl_checksum              97707
_shelx_res_checksum              26589
_shelxl_version_number           2.013