2-[(2-Hydroxybenzyl)amino]pyrazinium perchlorate‒2-[(pyrazin-2-ylamino)methyl]phenol (1/1)
Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o2475–; doi:10.1107/S1600536812031558

data_2236025
_publ_section_title
;
 2-[(2-Hydroxybenzyl)amino]pyrazinium
 perchlorate--2-[(pyrazin-2-ylamino)methyl]phenol (1/1)
;
_journal_coeditor_code           XU5583
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2475
_journal_paper_doi               10.1107/S1600536812031558
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H12 N3 O +, Cl O4 -, C11 H11 N3 O'
_chemical_formula_moiety         'C11 H12 N3 O +, Cl O4 -, C11 H11 N3 O'
_chemical_formula_sum            'C22 H23 Cl N6 O6'
_chemical_formula_weight         502.91
_chemical_name_systematic
;
2-[(2-Hydroxybenzyl)amino]pyrazinium
perchlorate--2-[(pyrazin-2-ylamino)methyl]phenol (1/1)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 116.263(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.3402(14)
_cell_length_b                   5.9467(3)
_cell_length_c                   11.1761(9)
_cell_measurement_reflns_used    1220
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.3151
_cell_measurement_theta_min      3.6147
_cell_volume                     1152.68(17)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Technologies Excalibur Eos'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4085
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.9618
_exptl_absorpt_correction_T_min  0.9495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            'faint yellow'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.292
_refine_ls_abs_structure_details 'Flack (1983), 970 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2272
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0572P)^2^+0.4309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                1859
_reflns_number_total             2272
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5583.cif
_cod_data_source_block           I
_cod_original_cell_volume        1152.68(16)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2236025
_cod_database_fobs_code          2236025