(<i>R</i>)-2-Bromo-1,4-butanedioic acid
Britten, J. F.; Howard-Lock, H. E.; Leblanc, D.; Lock, C. J. L.; Acta Crystallographica Section C 49 (1993) 1222–1224; doi:10.1107/S0108270192013210

data_2001649
_publ_section_title
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 (<i>R</i>)-2-Bromo-1,4-butanedioic acid
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1222
_journal_page_last               1224
_journal_paper_doi               10.1107/S0108270192013210
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C4 H5 Br O4'
_chemical_formula_weight         197.0
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.578(2)
_cell_length_b                   8.735(2)
_cell_length_c                   9.371(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      38
_cell_volume                     620.3(3)
_diffrn_measurement_device       'Rigaku AFC-6'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.082
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1882
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        -13.8
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.564
_exptl_absorpt_correction_T_max  1.396
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   'refdelf, DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_meas      1.99(3)
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   1.97
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     82
_refine_ls_number_reflns         705
_refine_ls_R_factor_obs          0.0424
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0419
_reflns_number_observed          779
_reflns_number_total             793
_reflns_observed_criterion       I>-3\s~I~
_cod_data_source_file            br1027.cif
_cod_data_source_block           br1027_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/\s^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C4 H5 Br1 O4'
_cod_database_code               2001649