2,2'-{1,1'-[2,2'-Oxalylbis(hydrazin-2-yl-1-ylidene)]diethylidyne}dipyridinium bis(perchlorate) dihydrate
Kaluderović, Goran N.; Mohamad Eshkourfu, Rabia O.; Gómez-Ruiz, Santiago; Mitić, Dragana; Andelković, Katarina K.; Acta Crystallographica Section E 66 (2010) o904–o905; doi:10.1107/S1600536810010238

data_2225543
_publ_section_title
;
 2,2'-{1,1'-[2,2'-Oxalylbis(hydrazin-2-yl-1-ylidene)]diethylidyne}dipyridinium
 bis(perchlorate) dihydrate
;
_journal_coeditor_code           GK2261
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o904
_journal_page_last               o905
_journal_paper_doi               10.1107/S1600536810010238
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H18 N6 O2 2+, 2Cl O4 -, 2H2 O'
_chemical_formula_moiety         'C16 H18 N6 O2 2+, 2(Cl O4 -), 2(H2 O)'
_chemical_formula_sum            'C16 H22 Cl2 N6 O12'
_chemical_formula_weight         561.3
_chemical_name_systematic
;
2,2'-{1,1'-[2,2'-Oxalylbis(hydrazin-2-yl-1-ylidene)]diethylidyne}dipyridinium
bis(perchlorate) dihydrate
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.240(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0166(3)
_cell_length_b                   15.6855(5)
_cell_length_c                   10.1152(4)
_cell_measurement_reflns_used    4422
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.22
_cell_measurement_theta_min      2.89
_cell_volume                     1113.26(7)
_computing_cell_refinement
;
CrysAlis Pro  (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro  (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro  (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction XcaliburS CCD'
_diffrn_measurement_method       '\w scans and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12596
_diffrn_reflns_theta_full        30.5
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         2.9
_exptl_absorpt_coefficient_mu    0.37
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3402
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                2504
_reflns_number_total             3402
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2261.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225543
_cod_database_fobs_code          2225543