4,4'-Ethylenedipyridinium bis(3,4,5-trihydroxybenzoate) sesquihydrate
Shen, Fwu Ming; Lush, Shie Fu; Acta Crystallographica Section E 66 (2010) o2056–o2057; doi:10.1107/S1600536810027169

data_2227126
_publ_section_title
;
 4,4'-Ethylenedipyridinium bis(3,4,5-trihydroxybenzoate) sesquihydrate
;
_journal_coeditor_code           XU2790
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2056
_journal_page_last               o2057
_journal_paper_doi               10.1107/S1600536810027169
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H14 N2 2+, 2C7 H5 O5 -, 1.5H2 O'
_chemical_formula_moiety         'C12 H14 N2 2+, 2(C7 H5 O5 -), 1.5(H2 O)'
_chemical_formula_sum            'C26 H27 N2 O11.5'
_chemical_formula_weight         551.50
_chemical_name_systematic
;
4,4'-Ethylenedipyridinium bis(3,4,5-trihydroxybenzoate) sesquihydrate
;
_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
_cell_angle_alpha                109.88(3)
_cell_angle_beta                 93.68(3)
_cell_angle_gamma                92.90(3)
_cell_formula_units_Z            4
_cell_length_a                   9.4445(19)
_cell_length_b                   15.331(3)
_cell_length_c                   18.307(4)
_cell_measurement_reflns_used    6466
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.04
_cell_volume                     2480.2(10)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w/2\q
_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  0.1039
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26683
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  1.016
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.340
_refine_ls_extinction_coef       0.0046(11)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.353
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         8520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.353
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0986
_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^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2211
_reflns_number_gt                5004
_reflns_number_total             8520
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2790.cif
_cod_data_source_block           I
_cod_database_code               2227126
_cod_database_fobs_code          2227126