The supramolecular architecture in 4,4'-bipyridinium bis(hydrogen oxalate)
Androš, Lidija; Planinić, Pavica; Jurić, Marijana; Acta Crystallographica Section C 67 (2011) o337–o340; doi:10.1107/S0108270111028162

data_2018228
_publ_section_title
;
 The supramolecular architecture in 4,4'-bipyridinium bis(hydrogen
 oxalate)
;
_journal_coeditor_code           SU3065
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o337
_journal_page_last               o340
_journal_paper_doi               10.1107/S0108270111028162
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H10 N2 2+, 2C2 H O4 -'
_chemical_formula_moiety         'C10 H10 N2 2+, 2(C2 H O4)'
_chemical_formula_sum            'C14 H12 N2 O8'
_chemical_formula_weight         336.26
_chemical_name_common
;
4,4'-bipyridinium bis(hydrogen oxalate)
;
_chemical_name_systematic
;
4,4'-bipyridineium bis(2-hydroxy-2-oxoacetate)
;
_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
_cell_angle_alpha                116.081(7)
_cell_angle_beta                 97.214(5)
_cell_angle_gamma                97.487(5)
_cell_formula_units_Z            1
_cell_length_a                   3.6954(2)
_cell_length_b                   9.8579(7)
_cell_length_c                   10.4254(8)
_cell_measurement_reflns_used    1494
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0610
_cell_measurement_theta_min      3.9079
_cell_volume                     331.00(5)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
'PLATON (Spek, 2009) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type
'Oxford Diffraction KM-4/Xcalibur diffractometer with a Sapphire3 detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2408
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             174
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0679P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                1134
_reflns_number_total             1475
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su3065.cif
_cod_data_source_block           I
_cod_original_cell_volume        331.00(4)
_cod_database_code               2018228
_cod_database_fobs_code          2018228