2-Hydroxyethanaminium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate methanol monosolvate
Li, Jian; Acta Crystallographica Section E 67 (2011) o866–; doi:10.1107/S160053681100852X

data_2229734
_publ_section_title
;
 2-Hydroxyethanaminium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate
 methanol monosolvate
;
_journal_coeditor_code           KJ2169
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o866
_journal_paper_doi               10.1107/S160053681100852X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C2 H8 N O +, C9 H3 Br4 O4 -, C H4 O'
_chemical_formula_moiety         'C2 H8 N O +, C9 H3 Br4 O4 -, C H4 O'
_chemical_formula_sum            'C12 H15 Br4 N O6'
_chemical_formula_weight         588.89
_chemical_name_systematic
;
2-Hydroxyethanaminium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate
methanol monosolvate
;
_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                 111.9900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4231(11)
_cell_length_b                   25.475(2)
_cell_length_c                   8.3463(7)
_cell_measurement_reflns_used    1705
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.827
_cell_measurement_theta_min      2.894
_cell_volume                     1857.8(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0862
_diffrn_reflns_av_sigmaI/netI    0.1219
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9367
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    8.690
_exptl_absorpt_correction_T_max  0.1561
_exptl_absorpt_correction_T_min  0.1213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.577
_refine_ls_extinction_coef       0.00077(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0103P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                1581
_reflns_number_total             3269
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kj2169.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229734
_cod_database_fobs_code          2229734