4,4'-Iminodipyridinium 5-hydroxyisophthalate trihydrate
Braverman, Maxwell A.; LaDuca, Robert L.; Acta Crystallographica Section E 63 (2007) o3167–o3167; doi:10.1107/S1600536807027651

data_2214313
_publ_section_title
;
 4,4'-Iminodipyridinium 5-hydroxyisophthalate trihydrate
;
_journal_coeditor_code           LH2416
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3167
_journal_page_last               o3167
_journal_paper_doi               10.1107/S1600536807027651
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H11 N2 +, C8 H4 O5 -, 3H2 O'
_chemical_formula_moiety         'C10 H11 N2 +, C8 H4 O5 -, 3H2 O'
_chemical_formula_sum            'C18 H21 N3 O8'
_chemical_formula_weight         407.38
_chemical_name_systematic
;
4,4'-Iminodipyridinium 5-hydroxyisophthalate trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.971(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.266(3)
_cell_length_b                   32.701(12)
_cell_length_c                   8.373(3)
_cell_measurement_reflns_used    18586
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.49
_cell_volume                     1869.8(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
;
<i>CrystalMaker</i> (CrystalMaker, 2005)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker SMART 1K'
_diffrn_measurement_method       \w
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18586
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4299
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0567P)^2^+0.5827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                3383
_reflns_number_total             4299
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2416.cif
_cod_data_source_block           I
_cod_original_cell_volume        1869.7(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214313
_cod_database_fobs_code          2214313