1,10-Phenanthrolinium 2,4,5-tricarboxybenzoate
Ping Li; Xiao-Yong Tang; Rong-Hua Zeng; Shan-Tang Yue; Acta Crystallographica Section E 63 (2007) o448–o449; doi:10.1107/S1600536806054444

data_2212211
_publ_section_title
;
 1,10-Phenanthrolinium 2,4,5-tricarboxybenzoate
;
_journal_coeditor_code           HG2145
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o448
_journal_page_last               o449
_journal_paper_doi               10.1107/S1600536806054444
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H9 N2 +, C10 H5 O8 -'
_chemical_formula_moiety         'C12 H9 N2 +, C10 H5 O8 -'
_chemical_formula_sum            'C22 H14 N2 O8'
_chemical_formula_weight         434.35
_chemical_name_systematic
;
1,10-Phenanthrolinium  2,4,5-tricarboxybenzoate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.963(2)
_cell_angle_beta                 83.866(2)
_cell_angle_gamma                69.171(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4309(18)
_cell_length_b                   9.6032(19)
_cell_length_c                   11.710(2)
_cell_measurement_reflns_used    3309
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.85
_cell_volume                     931.1(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7468
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.85
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9763
_exptl_absorpt_correction_T_min  0.9647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3309
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0546P)^2^+0.3152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                2987
_reflns_number_total             3309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2145.cif
_cod_data_source_block           I
_cod_database_code               2212211
_cod_database_fobs_code          2212211