Crystal structures of 1,1'-bis-(carb-oxy-meth-yl)-4,4'-bipyridinium derivatives.
Kumagai, Hitoshi; Kawata, Satoshi; Ogihara, Nobuhiro; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 695–698; doi:10.1107/S2056989024005127

data_2023153
_publ_section_title
;
 Crystal structures of 1,1'-bis-(carb-oxy-meth-yl)-4,4'-bipyridinium
 derivatives.
;
_journal_coeditor_code           JP2007
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              695
_journal_page_last               698
_journal_paper_doi               10.1107/S2056989024005127
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C14 H20 N2 O8'
_chemical_formula_moiety         'C14 H20 N2 O8'
_chemical_formula_sum            'C14 H20 N2 O8'
_chemical_formula_weight         344.32
_chemical_name_systematic
;
1,1'-Bis(carboxylatomethyl)-4,4'-bipyridine-1,1'-diium
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.4832(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   6.2521(2)
_cell_length_b                   11.4122(4)
_cell_length_c                   11.1413(4)
_cell_measurement_reflns_used    7055
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.31
_cell_volume                     784.07(5)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 1995)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 1995)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 1995)
;
_computing_molecular_graphics
;
CrystalStructure 4.3 (Rigaku, 2019)
;
_computing_publication_material
;
CrystalStructure 4.3 (Rigaku, 2019)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7476
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.512
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364.00
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.420
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0813P)^2^+0.1761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                1678
_reflns_number_total             1793
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp2007.cif
_cod_data_source_block           bcbpy
_cod_depositor_comments
'Adding full bibliography for 2023152--2023153.cif.'
_cod_database_code               2023153
_shelx_hkl_checksum              23640
_shelx_res_checksum              37491