1-(3-Carboxylatophenyl)-4,4'-bipyridin-1-ium dihydrate
Fan, Mengchan; Yao, Zhenguo; Li, Chen; Fu, Zhiyong; Acta Crystallographica Section E 69 (2013) o1503–; doi:10.1107/S1600536813024197

data_2238615
_publ_section_title
;
 1-(3-Carboxylatophenyl)-4,4'-bipyridin-1-ium dihydrate
;
_journal_coeditor_code           FJ2640
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1503
_journal_paper_doi               10.1107/S1600536813024197
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H12 N2 O2, 2H2 O'
_chemical_formula_moiety         'C17 H12 N2 O2, 2(H2 O)'
_chemical_formula_sum            'C17 H16 N2 O4'
_chemical_formula_weight         312.32
_chemical_name_systematic
;
1-(3-Carboxylatophenyl)-4,4'-bipyridin-1-ium dihydrate
;
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                81.36(3)
_cell_angle_beta                 73.13(3)
_cell_angle_gamma                74.64(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8700(16)
_cell_length_b                   10.090(2)
_cell_length_c                   10.250(2)
_cell_measurement_reflns_used    6136
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.348
_cell_measurement_theta_min      3.006
_cell_volume                     748.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6136
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.006
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2741
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0415
_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^)+(0.1108P)^2^+0.0207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                2120
_reflns_number_total             2741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2640.cif
_cod_data_source_block           I
_cod_database_code               2238615
_shelx_hkl_checksum              87874
_shelx_res_checksum              53186