Bis(6-nitro-1,10-phenanthrolin-1-ium) 2,5-dicarboxyterephthalate
Zhong, Kai-Long; Ni, Chao; Acta Crystallographica Section E 70 (2014) o256–o257; doi:10.1107/S1600536814002414

data_2239450
_publ_section_title
;
 Bis(6-nitro-1,10-phenanthrolin-1-ium) 2,5-dicarboxyterephthalate
;
_journal_coeditor_code           SU2687
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o256
_journal_page_last               o257
_journal_paper_doi               10.1107/S1600536814002414
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '2C12 H8 N3 O2 +, C10 H4 O8 2-'
_chemical_formula_moiety         '2(C12 H8 N3 O2 +), C10 H4 O8 2-'
_chemical_formula_sum            'C34 H20 N6 O12'
_chemical_formula_weight         704.56
_chemical_name_systematic
;
Bis(6-nitro-1,10-phenanthrolin-1-ium) 2,5-dicarboxyterephthalate
;
_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                77.810(2)
_cell_angle_beta                 83.622(2)
_cell_angle_gamma                68.025(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5937(6)
_cell_length_b                   9.8302(7)
_cell_length_c                   18.8700(14)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.27
_cell_volume                     1444.04(18)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30563
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.727
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0939P)^2^+1.9537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                3942
_reflns_number_total             5237
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2687sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1444.05(18)
_cod_database_code               2239450
_cod_database_fobs_code          2239450