2-Bromomaleic acid
Fischer, Andreas; Acta Crystallographica Section E 65 (2009) o2240–; doi:10.1107/S1600536809029602

data_2223249
_publ_section_title
;
 2-Bromomaleic acid
;
_journal_coeditor_code           YA2098
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2240
_journal_paper_doi               10.1107/S1600536809029602
_journal_volume                  65
_journal_year                    2009
_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-Bromomaleic acid
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.213(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5074(12)
_cell_length_b                   4.9272(6)
_cell_length_c                   16.966(4)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    299
_cell_measurement_theta_max      19.2
_cell_measurement_theta_min      5.6
_cell_volume                     625.88(19)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8638
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         4.7
_exptl_absorpt_coefficient_mu    6.50
_exptl_absorpt_correction_T_max  0.455
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
HABITUS
(Herrendorf & B\"arnighausen, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.16
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.042
_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^)+(0.0113P)^2^+1.1107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.066
_refine_ls_wR_factor_ref         0.075
_reflns_number_gt                1046
_reflns_number_total             1420
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2098.cif
_cod_data_source_block           I
_cod_original_cell_volume        625.9(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223249
_cod_database_fobs_code          2223249