1,1'-(Ethane-1,2-diyl)dipyridinium bis(iodate)
Gholizadeh, Mostafa; Maleki, Behrooz; Pourayoubi, Mehrdad; Kia, Mehdi; Notash, Behrouz; Acta Crystallographica Section E 67 (2011) o1614–o1615; doi:10.1107/S1600536811020927

data_2230954
_publ_section_title
;
 1,1'-(Ethane-1,2-diyl)dipyridinium bis(iodate)
;
_journal_coeditor_code           ZL2372
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1614
_journal_page_last               o1615
_journal_paper_doi               10.1107/S1600536811020927
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H14 N2 2+ , 2I O3 -'
_chemical_formula_moiety         'C12 H14 N2 2+, 2(I O3 -)'
_chemical_formula_sum            'C12 H14 I2 N2 O6'
_chemical_formula_weight         536.05
_chemical_melting_point          435
_chemical_name_systematic
;
1,1'-(Ethane-1,2-diyl)dipyridinium bis(iodate)
;
_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                 91.017(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9357(4)
_cell_length_b                   10.2310(4)
_cell_length_c                   18.6041(9)
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.19
_cell_volume                     1510.23(12)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10467
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    4.196
_exptl_absorpt_correction_T_max  0.379
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;[shape of crystal determined optically
(<i>X-RED</i> and <i>X-SHAPE</i>; Stoe & Cie, 2005)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.737
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                3081
_reflns_number_total             4032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2372.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230954
_cod_database_fobs_code          2230954