3-[3-(3-Pyridyloxy)pyrazin-2-yloxy]pyridinium perchlorate
Li, Jin Min; Acta Crystallographica Section E 63 (2007) o3651–o3651; doi:10.1107/S1600536807036367

data_2214797
_publ_section_title
;
 3-[3-(3-Pyridyloxy)pyrazin-2-yloxy]pyridinium perchlorate
;
_journal_coeditor_code           LH2464
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3651
_journal_page_last               o3651
_journal_paper_doi               10.1107/S1600536807036367
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H11 N4 O2 + , Cl O4 -'
_chemical_formula_moiety         'C14 H11 N4 O2 + , Cl O4 -'
_chemical_formula_sum            'C14 H11 Cl N4 O6'
_chemical_formula_weight         366.72
_chemical_name_systematic
;
3-[3-(3-Pyridyloxy)pyrazin-2-yloxy]pyridinium 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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.444(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.557(3)
_cell_length_b                   9.815(2)
_cell_length_c                   13.955(3)
_cell_measurement_reflns_used    1097
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.2875
_cell_measurement_theta_min      2.551
_cell_volume                     1556.7(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0656
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.9368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3365
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_refine_ls_restrained_S_all      0.777
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2325
_reflns_number_gt                2041
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2464.cif
_cod_data_source_block           I
_cod_original_cell_volume        1556.8(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214797
_cod_database_fobs_code          2214797