Bis(dimethylammonium) 2,5-dicarboxybenzene-1,4-dicarboxylate bis(1,10-phenanthroline)
Ding-Chu Chen; Xin-Hua Li; Jin-Chang Ding; Acta Crystallographica Section E 63 (2007) o1133–o1135; doi:10.1107/S1600536807004783

data_2212544
_publ_section_title
;
 Bis(dimethylammonium) 2,5-dicarboxybenzene-1,4-dicarboxylate
 bis(1,10-phenanthroline)
;
_journal_coeditor_code           FJ2001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1133
_journal_page_last               o1135
_journal_paper_doi               10.1107/S1600536807004783
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C12 H8 N2 +, C10 H4 O8 2-, 2C2 H8 N'
_chemical_formula_moiety         '2(C12 H8 N2 +), C10 H4 O8 2-, 2(C2 H8 N)'
_chemical_formula_sum            'C38 H36 N6 O8'
_chemical_formula_weight         704.73
_chemical_name_systematic
;
Bis(dimethylammonium) 2,5-dicarboxybenzene-1,4-dicarboxylate
bis(1,10-phenanthroline)
;
_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                74.543(2)
_cell_angle_beta                 88.942(3)
_cell_angle_gamma                86.179(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1333(10)
_cell_length_b                   9.3392(14)
_cell_length_c                   13.1127(19)
_cell_measurement_reflns_used    4483
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.27
_cell_volume                     840.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        AINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4483
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0598
_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^)+(0.063P)^2^+0.0799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                2346
_reflns_number_total             2962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2001.cif
_cod_data_source_block           I
_cod_database_code               2212544
_cod_database_fobs_code          2212544