2,5-Di-4-pyridinio-1,3,4-oxadiazole bis(perchlorate) monohydrate
Wang, Yong-Tao; Tang, Gui-Mei; Qin, Da-Wei; Duan, Hong-Dong; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) o3094–o3095; doi:10.1107/S1600536806024020

data_2209534
_publ_section_title
;
 2,5-Di-4-pyridinio-1,3,4-oxadiazole bis(perchlorate) monohydrate
;
_journal_coeditor_code           HK2026
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3094
_journal_page_last               o3095
_journal_paper_doi               10.1107/S1600536806024020
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H10 N4 O 2+ , 2Cl O4 - , H2 O'
_chemical_formula_moiety         'C12 H10 N4 O 2+ , 2Cl O4 - , H2 O'
_chemical_formula_sum            'C12 H12 Cl2 N4 O10'
_chemical_formula_weight         443.16
_chemical_name_systematic
;
2,5-Di-4-pyridinio-1,3,4-oxadiazole bis(perchlorate) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.6090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4662(5)
_cell_length_b                   19.448(2)
_cell_length_c                   16.3830(10)
_cell_measurement_reflns_used    2189
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.7
_cell_measurement_theta_min      2.4
_cell_volume                     1733.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker APEX 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  0.032
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10264
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         3882
_refine_ls_number_restraints     483
_refine_ls_restrained_S_all      1.34
_refine_ls_R_factor_all          0.080
_refine_ls_R_factor_gt           0.059
_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^)+(0.0819P)^2^+0.8074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.153
_refine_ls_wR_factor_ref         0.165
_reflns_number_gt                2879
_reflns_number_total             3882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2026.cif
_cod_data_source_block           I
_cod_original_cell_volume        1733.2(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209534
_cod_database_fobs_code          2209534