4-[2-(Pyridin-1-ium-4-yl)ethyl]pyridin-1-ium bis(2,6-dinitrobenzoate)
Arman, Hadi D.; Miller, Tyler; Tiekink, Edward R. T.; Acta Crystallographica Section E 69 (2013) o1606–; doi:10.1107/S1600536813026810

data_2238738
_publ_section_title
;
 4-[2-(Pyridin-1-ium-4-yl)ethyl]pyridin-1-ium bis(2,6-dinitrobenzoate)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1606
_journal_paper_doi               10.1107/S1600536813026810
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H14 N2 2+, 2C7 H3 N2 O6 -'
_chemical_formula_moiety         'C12 H14 N2 2+, 2(C7 H3 N2 O6 -)'
_chemical_formula_sum            'C26 H20 N6 O12'
_chemical_formula_weight         608.48
_chemical_name_systematic
;
4-[2-(Pyridin-1-ium-4-yl)ethyl]pyridin-1-ium bis(2,6-dinitrobenzoate)
;
_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                88.809(12)
_cell_angle_beta                 76.322(8)
_cell_angle_gamma                72.193(9)
_cell_formula_units_Z            1
_cell_length_a                   6.6916(12)
_cell_length_b                   8.3690(17)
_cell_length_c                   12.358(3)
_cell_measurement_reflns_used    3299
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.2243
_cell_measurement_theta_min      2.9931
_cell_volume                     639.2(2)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4421
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0536P)^2^+0.3505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                2538
_reflns_number_total             2915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5351.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '0.5(C12 H14 N2 2+), C7 H3 N2 O6 -'
_cod_original_formula_iupac      '0.5C12 H14 N2 2+, C7 H3 N2 O6 -'
_cod_original_formula_sum        'C13 H10 N3 O6'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     304.24
_cod_database_code               2238738