4,4'-([4,4'-Bipyridine]-1,1'-diium-1,1'-diyl)dibenzoate dihydrate
Rodriguez, Mark A.; Sava Gallis, Dorina F.; Chavez, James S.; Klivansky, Liana M.; Liu, Yi; IUCrData 1 (2016) x160966–; doi:10.1107/S2414314616009664

data_1543529
_publ_section_title
;
 4,4'-([4,4'-Bipyridine]-1,1'-diium-1,1'-diyl)dibenzoate dihydrate
;
_journal_coeditor_code           PK4006
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160966
_journal_paper_doi               10.1107/S2414314616009664
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C24 H16 N2 O4, 2H2 O'
_chemical_formula_moiety         'C24 H16 N2 O4, 2(H2 O)'
_chemical_formula_sum            'C24 H20 N2 O6'
_chemical_formula_weight         432.43
_chemical_name_systematic
;
4,4'-([4,4'-Bipyridine]-1,1'-diium-1,1'-diyl)dibenzoate dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.3690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1437(6)
_cell_length_b                   7.6420(3)
_cell_length_c                   13.2619(4)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.438
_cell_measurement_theta_min      4.658
_cell_volume                     1924.14(11)
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT in APEX2 (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and <i>Materials Studio</i>
(Accelrys, 2013)
;
_computing_publication_material
;
APEX2 (Bruker, 2014)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008) in APEX2 (Bruker, 2014)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CMOS area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9869
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.438
_diffrn_reflns_theta_min         4.658
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1933
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                1782
_reflns_number_total             1933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk4006sup1.cif
_cod_data_source_block           I
_cod_database_code               1543529
_cod_database_fobs_code          1543529
_shelx_estimated_absorpt_t_min   0.840
_shelx_estimated_absorpt_t_max   0.915
_shelx_hkl_checksum              18694
_shelx_res_checksum              74814