2-Bromofumaric acid
Fischer, Andreas; Acta Crystallographica Section E 62 (2006) o4190–o4191; doi:10.1107/S160053680603368X

data_2210389
_publ_section_title
;
 2-Bromofumaric acid
;
_journal_coeditor_code           SJ2110
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4190
_journal_page_last               o4191
_journal_paper_doi               10.1107/S160053680603368X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C4 H3 Br O4'
_chemical_formula_moiety         'C4 H3 Br O4'
_chemical_formula_sum            'C4 H3 Br O4'
_chemical_formula_weight         194.973
_chemical_name_systematic
;
2-Bromofumaric acid
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                69.572(4)
_cell_angle_beta                 70.383(3)
_cell_angle_gamma                79.963(4)
_cell_formula_units_Z            4
_cell_length_a                   7.8290(4)
_cell_length_b                   8.3791(4)
_cell_length_c                   10.2443(3)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    299
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      4.3
_cell_volume                     591.97(5)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'MAXUS (Mackay <i>et al.</i>,  1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11936
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         4.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.877
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Herrendorf & B\"arnighausen, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                1821
_reflns_number_total             2701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2110.cif
_cod_data_source_block           I
_cod_database_code               2210389