4,4'-Bipyridine-1,1'-diium acetylenedicarboxylate: a new member of the (H~2~bipy)[Cu(ox)~2~] (bipy is 4,4'-bipyridine and ox is oxalate) family
Chen, Xiaocui; Wang, Yue; Han, Shumin; Wei, Yongju; Wang, Ruiyao; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615006336

data_2019921
_publ_section_title
;
 4,4'-Bipyridine-1,1'-diium acetylenedicarboxylate: a new member of the
 (H~2~bipy)[Cu(ox)~2~] (bipy is 4,4'-bipyridine and ox is oxalate) family
;
_journal_coeditor_code           EG3178
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615006336
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C10 H12 N2 2+ , C4 O4 2-'
_chemical_formula_moiety         'C10 H12 N2 2+, C4 O4 2-'
_chemical_formula_sum            'C14 H10 N2 O4'
_chemical_formula_weight         270.24
_chemical_name_systematic
;
4,4'-Bipyridine-1,1'-diium ethynedicarboxylate
;
_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           SHELXL97
_cell_angle_alpha                114.334(3)
_cell_angle_beta                 96.159(3)
_cell_angle_gamma                98.995(3)
_cell_formula_units_Z            1
_cell_length_a                   3.8050(3)
_cell_length_b                   8.6739(7)
_cell_length_c                   9.9138(8)
_cell_measurement_reflns_used    3272
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      4.18
_cell_volume                     289.05(4)
_computing_cell_refinement       'APEX2 (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'APEX2 (Bruker, 2013)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
DIAMOND (Brandenburg, 1999) and
Mercury (Macrae et al, 2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker D8 Venture diffractometer with a PHOTON 100 CMOS detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5593
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.9659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             140
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1291
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0632P)^2^+0.0825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                1147
_reflns_number_total             1291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3178sup1.cif
_cod_data_source_block           I
_cod_database_code               2019921
_cod_database_fobs_code          2019921