2,2'-Biimidazolium 5-amino-2,4,6-tribromoisophthalate
Zhang, Kou-Lin; Huang, Han; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) o2919–; doi:10.1107/S1600536810041899

data_2227805
_publ_section_title
;
 2,2'-Biimidazolium 5-amino-2,4,6-tribromoisophthalate
;
_journal_coeditor_code           LH5152
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2919
_journal_paper_doi               10.1107/S1600536810041899
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H8 N4 2+, C8 H2 Br3 N O4 2-'
_chemical_formula_moiety         'C6 H8 N4 2+, C8 H2 Br3 N O4 2-'
_chemical_formula_sum            'C14 H10 Br3 N5 O4'
_chemical_formula_weight         552.00
_chemical_name_systematic
;
2,2'-Biimidazolium 5-amino-2,4,6-tribromoisophthalate
;
_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                90.2620(10)
_cell_angle_beta                 108.3320(10)
_cell_angle_gamma                93.1360(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0525(10)
_cell_length_b                   9.2043(10)
_cell_length_c                   11.5252(12)
_cell_measurement_reflns_used    2718
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.4
_cell_volume                     909.96(17)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scans'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8042
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.681
_exptl_absorpt_correction_T_max  0.4340
_exptl_absorpt_correction_T_min  0.2033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4104
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+0.4300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                3129
_reflns_number_total             4104
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5152.cif
_cod_data_source_block           I
_cod_database_code               2227805
_cod_database_fobs_code          2227805