2-[3-(Pyridin-1-ium-2-yl)-1<i>H</i>-pyrazol-1-yl]-6-[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]pyridinium sulfate methanol monosolvate
Huang, Linxia; Shu, Mouhai; Acta Crystallographica Section E 69 (2013) o689–; doi:10.1107/S1600536813008647

data_2237920
_publ_section_title
;
 2-[3-(Pyridin-1-ium-2-yl)-1<i>H</i>-pyrazol-1-yl]-6-[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]pyridinium
 sulfate methanol monosolvate
;
_journal_coeditor_code           KJ2223
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o689
_journal_paper_doi               10.1107/S1600536813008647
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H17 N7 2+, S O4 2-, C H4 O'
_chemical_formula_moiety         'C21 H17 N7 2+, O4 S 2-, C H4 O'
_chemical_formula_sum            'C22 H21 N7 O5 S'
_chemical_formula_weight         495.52
_chemical_name_systematic
'2-[3-(Pyridin-1-ium-2-yl)-1<i>H</i>-pyrazol-1-yl]-6-[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]pyridinium sulfate methanol monosolvate'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.786(6)
_cell_angle_beta                 100.997(5)
_cell_angle_gamma                106.363(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2575(5)
_cell_length_b                   12.1707(7)
_cell_length_c                   12.1991(7)
_cell_measurement_reflns_used    2589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2585
_cell_measurement_theta_min      3.2474
_cell_volume                     1143.89(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7326
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.9518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4192
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0920P)^2^+0.0074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                2629
_reflns_number_total             4192
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kj2223.cif
_cod_data_source_block           I
_cod_original_cell_volume        1143.90(11)
_cod_database_code               2237920
_cod_database_fobs_code          2237920