Hexane-1,6-diaminium bis[3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate] methanol disolvate
Li, Jian; Acta Crystallographica Section E 67 (2011) o2566–; doi:10.1107/S1600536811035537

data_2231846
_publ_section_title
;
 Hexane-1,6-diaminium bis[3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate]
 methanol disolvate
;
_journal_coeditor_code           CI5198
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2566
_journal_paper_doi               10.1107/S1600536811035537
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H18 N2 2+, 2C9 H3 Br4 O4 -, 2C H4 O'
_chemical_formula_moiety         'C6 H18 N2 2+, 2C9 H3 Br4 O4 -, 2C H4 O'
_chemical_formula_sum            'C26 H32 Br8 N2 O10'
_chemical_formula_weight         1171.74
_chemical_name_systematic
;
Hexane-1,6-diaminium bis[3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate]
methanol disolvate
;
_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                89.388(2)
_cell_angle_beta                 83.7440(10)
_cell_angle_gamma                88.210(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1030(6)
_cell_length_b                   13.5209(12)
_cell_length_c                   17.7536(17)
_cell_measurement_reflns_used    2038
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.348
_cell_measurement_theta_min      2.308
_cell_volume                     1932.5(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.1544
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10205
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.350
_exptl_absorpt_correction_T_max  0.2293
_exptl_absorpt_correction_T_min  0.2114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.910
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0670
_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^)+(0.0483P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                2917
_reflns_number_total             6753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5198.cif
_cod_data_source_block           I
_cod_database_code               2231846
_cod_database_fobs_code          2231846