Ethane-1,2-diaminium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate methanol solvate
Liang, Zu-Pei; Acta Crystallographica Section E 64 (2008) o2416–; doi:10.1107/S1600536808038166

data_2220277
_publ_section_title
;
 Ethane-1,2-diaminium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate
 methanol solvate
;
_journal_coeditor_code           LX2065
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2416
_journal_paper_doi               10.1107/S1600536808038166
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C2 H10 N2 2+ , 2C9 H3 Br4 O4 - , C H4 O'
_chemical_formula_moiety         'C2 H10 N2 2+ , 2 C9 H3 Br4 O4 - , C H4 O'
_chemical_formula_sum            'C21 H20 Br8 N2 O9'
_chemical_formula_weight         1083.67
_chemical_name_systematic
;
Ethane-1,2-diaminium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate methanol
solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.002(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.456(2)
_cell_length_b                   19.036(7)
_cell_length_c                   26.017(9)
_cell_measurement_reflns_used    2716
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.129
_cell_measurement_theta_min      2.280
_cell_volume                     3179.9(19)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15827
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.137
_exptl_absorpt_correction_T_max  0.221
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.716
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5585
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max_lt       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^)+(0.0474P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                3448
_reflns_number_total             5585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2065.cif
_cod_data_source_block           I
_cod_original_cell_volume        3179.7(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220277
_cod_database_fobs_code          2220277