4,4'-Bipyridine-1,1'-diium 2,3,5,6-tetrabromoterephthalate dihydrate
Kumagai, Hitoshi; Kawata, Satoshi; Acta Crystallographica Section E 67 (2011) o2636–; doi:10.1107/S1600536811035926

data_2231930
_publ_section_title
;
 4,4'-Bipyridine-1,1'-diium 2,3,5,6-tetrabromoterephthalate dihydrate
;
_journal_coeditor_code           IM2306
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2636
_journal_paper_doi               10.1107/S1600536811035926
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H10 N2 2+, C8 Br4 O4 2-, 2H2 O'
_chemical_formula_moiety         'C10 H10 N2 2+, C8 Br4 O4 2-, 2(H2 O)'
_chemical_formula_sum            'C18 H14 Br4 N2 O6'
_chemical_formula_weight         673.93
_chemical_name_systematic
;
4,4'-Bipyridine-1,1'-diium 2,3,5,6-tetrabromoterephthalate dihydrate
;
_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                64.119(14)
_cell_angle_beta                 85.868(18)
_cell_angle_gamma                73.737(14)
_cell_formula_units_Z            1
_cell_length_a                   6.503(3)
_cell_length_b                   9.249(4)
_cell_length_c                   9.987(4)
_cell_measurement_reflns_used    1137
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.27
_cell_volume                     517.9(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  '<i>CrystalMaker</i> (Palmer, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    '<i>IL MILIONE</i> (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5065
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.834
_exptl_absorpt_correction_T_max  0.209
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             324.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.480
_refine_diff_density_min         -1.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2336
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.1173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                2116
_reflns_number_total             2336
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            im2306.cif
_cod_data_source_block           I
_cod_database_code               2231930
_cod_database_fobs_code          2231930