4,4'-(Ethane-1,2-diyl)dipyridinium bis(2-hydroxybenzoate)
Lush, Shie Fu; Shen, Fwu Ming; Acta Crystallographica Section E 66 (2010) o2701–; doi:10.1107/S160053681003816X

data_2228121
_publ_section_title
;
 4,4'-(Ethane-1,2-diyl)dipyridinium bis(2-hydroxybenzoate)
;
_journal_coeditor_code           XU5033
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2701
_journal_paper_doi               10.1107/S160053681003816X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H14 N2 2+, 2C7 H5 O3 -'
_chemical_formula_moiety         'C12 H14 N2 2+, 2(C7 H5 O3 -)'
_chemical_formula_sum            'C26 H24 N2 O6'
_chemical_formula_weight         460.47
_chemical_name_systematic
;
4,4'-(ethane-1,2-diyl)dipyridinium bis(2-hydroxybenzoate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.324(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.622(3)
_cell_length_b                   6.867(2)
_cell_length_c                   19.566(6)
_cell_measurement_reflns_used    2343
_cell_measurement_temperature    297
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      3.59
_cell_volume                     1135.9(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scan'
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6165
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.254
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=KFc[1+0.001Fc^2^\l^3^/sin(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2246
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0761P)^2^+0.1342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                1645
_reflns_number_total             2246
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5033.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228121
_cod_database_fobs_code          2228121