2,2'-Bipyridin-1-ium hemioxalate oxalic acid monohydrate
Dziuk, Błażej; Jezuita, Anna; IUCrData 3 (2018) x181219–; doi:10.1107/S2414314618012191

data_1549872
_publ_section_title
;
 2,2'-Bipyridin-1-ium hemioxalate oxalic acid monohydrate
;
_journal_coeditor_code           BT4073
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x181219
_journal_paper_doi               10.1107/S2414314618012191
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C10 H9 N2 +, 0.5C2 O4 2-, C2 H2 O4, H2 O'
_chemical_formula_moiety         'C10 H9 N2 +, 0.5(C2 O4 2-), C2 H2 O4, H2 O'
_chemical_formula_sum            'C13 H13 N2 O7'
_chemical_formula_weight         309.25
_chemical_name_common            '2,2'-Bipyridinium oxalate monohydrate'
_chemical_name_systematic
;
2,2'-Bipyridin-1-ium hemioxalate oxalic acid monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                85.545(5)
_cell_angle_beta                 86.177(5)
_cell_angle_gamma                75.248(5)
_cell_formula_units_Z            2
_cell_length_a                   7.2618(4)
_cell_length_b                   8.9419(6)
_cell_length_c                   11.0001(7)
_cell_measurement_reflns_used    4712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.996
_cell_measurement_theta_min      3.096
_cell_volume                     687.84(8)
_computing_cell_refinement
;
CrysAlisCCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlisCCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlisCCD (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4712
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         3.096
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.155
_refine_ls_extinction_coef       0.138(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                2054
_reflns_number_total             2648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4073sup1.cif
_cod_data_source_block           I
_cod_database_code               1549872
_cod_database_fobs_code          1549872
_shelx_hkl_checksum              56091
_shelx_res_checksum              83894