2-[2-(1<i>H</i>-Imidazol-3-ium-5-yl)ethyl]-3-(pyridin-2-yl)-2<i>H</i>-imidazo[1,5-<i>a</i>]pyridin-4-ium bis(perchlorate)
Türkyılmaz, Murat; Baran, Yakup; Özdemir, Namık; Acta Crystallographica Section E 67 (2011) o1282–; doi:10.1107/S1600536811015625

data_2230015
_publ_section_title
;
 2-[2-(1<i>H</i>-Imidazol-3-ium-5-yl)ethyl]-3-(pyridin-2-yl)-2<i>H</i>-imidazo[1,5-<i>a</i>]pyridin-4-ium
 bis(perchlorate)
;
_journal_coeditor_code           HB5862
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1282
_journal_paper_doi               10.1107/S1600536811015625
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H17 N5 2+, 2Cl O4 -'
_chemical_formula_moiety         'C17 H17 N5 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C17 H17 Cl2 N5 O8'
_chemical_formula_weight         490.26
_chemical_name_systematic
;
2-[2-(1<i>H</i>-Imidazol-3-ium-5-yl)ethyl]-3-(pyridin-2-yl)-2<i>H</i>-
imidazo[1,5-<i>a</i>]pyridin-4-ium bis(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 108.009(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.044(6)
_cell_length_b                   11.303(4)
_cell_length_c                   12.783(5)
_cell_measurement_reflns_used    11579
_cell_measurement_temperature    273.1
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      3.1
_cell_volume                     2067.2(14)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19199
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4507
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0740
_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^)+(0.0979P)^2^+0.8991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2140
_reflns_number_gt                2540
_reflns_number_total             4507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5862.cif
_cod_data_source_block           I
_cod_original_cell_volume        2067.1(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230015
_cod_database_fobs_code          2230015