2-Bromo-3-methyl-2-butenoic Acid (2-Bromosenecioic Acid)
Gerkin, Roger E.; Acta Crystallographica Section C 53 (1997) 1278–1280; doi:10.1107/S0108270197005647

data_2006475
_publ_section_title
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 2-Bromo-3-methyl-2-butenoic Acid (2-Bromosenecioic Acid)
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1278
_journal_page_last               1280
_journal_paper_doi               10.1107/S0108270197005647
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C5 H7 Br O2 '
_chemical_formula_sum            'C5 H7 Br O2'
_chemical_formula_weight         179.01
_chemical_name_common            '2-bromosenecioic acid'
_chemical_name_systematic        ' 2-bromo-3-methyl-2-butenoic 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'
_cell_angle_alpha                94.915(10)
_cell_angle_beta                 102.386(10)
_cell_angle_gamma                114.847(8)
_cell_formula_units_Z            2
_cell_length_a                   7.4058(9)
_cell_length_b                   8.7129(10)
_cell_length_c                   6.0114(6)
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_cell_measurement_temperature    296
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      14.8
_cell_volume                     336.96(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
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_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  AFC5S
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
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_diffrn_standards_decay_%        '+-3.1 (ave. max. rel. intensity)'
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    6.028
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.44
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_refine_ls_extinction_coef       83e-7(7)
_refine_ls_extinction_method     'Zachariasen (1963,1968)'
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_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          '< 0.01'
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_refine_ls_weighting_details     'w = 1/\s~F~^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.029
_reflns_number_gt                1082
_reflns_number_total             1556
_reflns_threshold_expression     'I > 1.0\s~I~'
_cod_data_source_file            fg1293.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
8 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s~F~^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~F~^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2006475