A co-crystal of ethylenediammonium bis(3,5-dinitrobenzoate) and 3,5-dinitrobenzoic acid
Jones, Helen P.; Gillon, Amy L.; Davey, Roger J.; Acta Crystallographica Section E 61 (2005) o1823–o1825; doi:10.1107/S1600536805015333

data_2206027
_publ_section_title
;
 A co-crystal of ethylenediammonium bis(3,5-dinitrobenzoate) and
 3,5-dinitrobenzoic acid
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1823
_journal_page_last               o1825
_journal_paper_doi               10.1107/S1600536805015333
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'C2 H10 N2 2+, 2(C7 H3 N2 O6 -), 2(C7 H4 N2 O6)'
_chemical_formula_moiety
'C2 H10 N2 2+, 2(C7 H3 N2 O6 -), 2(C7 H4 N2 O6)'
_chemical_formula_structural     'C30 H24 N10 O24'
_chemical_formula_sum            'C30 H24 N10 O24'
_chemical_formula_weight         908.6
_chemical_name_systematic
;
ethylenediaminium--3,5-dinitrobenzoate--3,5-dinitrobenzoic acid (1/2/2),
C~2~H~10~N~2~^2+^.2C~7~H~3~N~2~O~6~^-^.2C~7~H~4~N~2~O~6~
;
_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
_cell_angle_alpha                91.838(2)
_cell_angle_beta                 96.230(2)
_cell_angle_gamma                98.7100(10)
_cell_formula_units_Z            1
_cell_length_a                   7.0452(3)
_cell_length_b                   11.2345(4)
_cell_length_c                   11.7627(5)
_cell_measurement_reflns_used    5294
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      0.998
_cell_volume                     913.72(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f or \w scans?'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8852
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.213
_refine_ls_extinction_coef       0.016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3241
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0776P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                2256
_reflns_number_total             3241
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6162.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '0.5C2 H10 N2 2+, C7 H3 N2 O6 -, C7 H4 N2 O6'
_cod_original_formula_iupac      '0.5C2 H10 N2 2+, C7 H3 N2 O6 -, C7 H4 N2 O6'
_cod_original_formula_sum        'C15 H12 N5 O12'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     454.3
_cod_database_code               2206027
_cod_database_fobs_code          2206027