3-(2,6-Dimethylanilino)imidazo[1,2-<i>a</i>]pyridin-1-ium perchlorate
Nichol, Gary S.; Sharma, Anuj; Li, Hong-Yu; Acta Crystallographica Section E 67 (2011) o1224–; doi:10.1107/S1600536811014735

data_2230055
_publ_section_title
;
 3-(2,6-Dimethylanilino)imidazo[1,2-<i>a</i>]pyridin-1-ium perchlorate
;
_journal_coeditor_code           KJ2175
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1224
_journal_paper_doi               10.1107/S1600536811014735
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H16 N3 + , Cl O4 -'
_chemical_formula_moiety         'C15 H16 N3 +, Cl O4 -'
_chemical_formula_sum            'C15 H16 Cl N3 O4'
_chemical_formula_weight         337.76
_chemical_name_systematic
;
3-(2,6-Dimethylanilino)imidazo[1,2-<i>a</i>]pyridin-1-ium perchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                70.668(2)
_cell_angle_beta                 73.131(2)
_cell_angle_gamma                72.679(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6347(3)
_cell_length_b                   8.7663(3)
_cell_length_c                   11.5155(4)
_cell_measurement_reflns_used    8544
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.98
_cell_measurement_theta_min      2.53
_cell_volume                     767.24(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube with Miracol optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27864
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         38.57
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.9315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         8640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.1118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                6871
_reflns_number_total             8640
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2175.cif
_cod_data_source_block           I
_cod_database_code               2230055
_cod_database_fobs_code          2230055