Hirshfeld surface analysis of the 1,1'-(ethane-1,2-diyl)dipyridinium dication in two new salts: perchlorate and peroxodisulfate
Gholizadeh, Mostafa; Pourayoubi, Mehrdad; Farimaneh, Masoumeh; Tarahhomi, Atekeh; Dušek, Michal; Eigner, Václav; Acta Crystallographica Section C 70 (2014) 230–235; doi:10.1107/S2053229614000576

data_2019402
_publ_section_title
;
 Hirshfeld surface analysis of the 1,1'-(ethane-1,2-diyl)dipyridinium
 dication in two new salts: perchlorate and peroxodisulfate
;
_journal_coeditor_code           LG3130
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              230
_journal_page_last               235
_journal_paper_doi               10.1107/S2053229614000576
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H14 N2 2+ , 2Cl O4 -'
_chemical_formula_moiety         'C12 H14 N2 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C12 H14 Cl2 N2 O8'
_chemical_formula_weight         385.15
_chemical_name_systematic
;
1,1'-(Ethane-1,2-diyl)dipyridinium bis(perchlorate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.858(4)
_cell_angle_beta                 95.503(4)
_cell_angle_gamma                100.655(4)
_cell_formula_units_Z            1
_cell_length_a                   6.0687(3)
_cell_length_b                   6.7263(4)
_cell_length_c                   9.8005(3)
_cell_measurement_reflns_used    4357
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      3.11
_cell_volume                     386.44(3)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2010)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2010)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2010)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2005)'
_computing_publication_material
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006), enCIFer (Allen,
<i>et al.</i>, 2004) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    '<i>SIR2002</i> (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur Gemini Ultra diffractometer with Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6178
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.6545
_exptl_crystal_description       prism
_exptl_crystal_F_000             198
_exptl_crystal_size_max          0.569
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       16E2(4)
_refine_ls_extinction_method
;
B--C type 1 Gaussian isotropic (Becker & Coppens, 1974)
Becker, P. J. & Coppens, P. (1974). <i>Acta Cryst.</i> A<b>30</b>,
129--147.
;
_refine_ls_goodness_of_fit_ref   1.79
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    28
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1904
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.0104
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(\s^2^(I)+0.0016I^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                1717
_reflns_number_total             1904
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lg3130sup1.cif
_cod_data_source_block           I
_cod_database_code               2019402