A proton-transfer compound: 1,10-phenanthrolinium‒2,4,5-tricarboxybenzoate‒2,5-dicarboxybenzene-1,4-dicarboxylate (4/2/1)
Aghabozorg, Hossein; Ghadermazi, Mohammad; Attar Gharamaleki, Jafar; Acta Crystallographica Section E 62 (2006) o3174–o3176; doi:10.1107/S1600536806024925

data_2209875
_publ_section_title
;A proton-transfer compound:
 1,10-phenanthrolinium--2,4,5-tricarboxybenzoate--2,5-dicarboxybenzene-1,4-dicarboxylate
 (4/2/1)
;
_journal_coeditor_code           HK2066
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3174
_journal_page_last               o3176
_journal_paper_doi               10.1107/S1600536806024925
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '4C12 H9 N2 + , 2C10 H5 O8 - , C10 H4 O8 2-'
_chemical_formula_moiety         '4C12 H9 N2 + , 2C10 H5 O8 - , C10 H4 O8 2-'
_chemical_formula_sum            'C78 H50 N8 O24'
_chemical_formula_weight         1483.26
_chemical_name_systematic
;
1,10-phenanthrolinium--2,4,5-tricarboxybenzoate--2,5-dicarboxybenzene-
1,4-dicarboxylate (2/1/0.5)
;
_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   direct
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                107.075(5)
_cell_angle_beta                 101.375(5)
_cell_angle_gamma                104.174(5)
_cell_formula_units_Z            1
_cell_length_a                   8.6993(8)
_cell_length_b                   13.5070(14)
_cell_length_c                   15.1719(16)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1581.1(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16402
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0493
_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^)+(0.03P)^2^+0.6P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                4972
_reflns_number_total             7598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2066.cif
_cod_data_source_block           I
_cod_database_code               2209875
_cod_database_fobs_code          2209875