Crystal structure of 3-bromo-2-hydroxybenzoic acid
Laus, Gerhard; Kahlenberg, Volker; Gelbrich, Thomas; Nerdinger, Sven; Schottenberger, Herwig; Acta Crystallographica Section E 71 (2015) 531–535; doi:10.1107/S2056989015007331

data_2240653
_publ_section_title
;
 Crystal structure of 3-bromo-2-hydroxybenzoic acid
;
_journal_coeditor_code           WM5143
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              531
_journal_page_last               535
_journal_paper_doi               10.1107/S2056989015007331
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C7 H5 Br O3'
_chemical_formula_moiety         'C7 H5 Br O3'
_chemical_formula_sum            'C7 H5 Br O3'
_chemical_formula_weight         217.02
_chemical_name_systematic
;
3-Bromo-2-hydroxybenzoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90.208(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7978(4)
_cell_length_b                   10.5567(6)
_cell_length_c                   18.0366(10)
_cell_measurement_reflns_used    1701
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.093
_cell_measurement_theta_min      2.977
_cell_volume                     723.12(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae <i>et al.</i>,
2006) and
<i>XP</i> (Sheldrick, 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4627
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.070
_diffrn_reflns_theta_min         2.971
_exptl_absorpt_coefficient_mu    5.632
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.09355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.791
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1594
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.2934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                1309
_reflns_number_total             1594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5143sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240653
_cod_database_fobs_code          2240653
_shelx_estimated_absorpt_t_min   0.266
_shelx_estimated_absorpt_t_max   0.661
_shelx_hkl_checksum              72619
_shelx_res_checksum              12942
_shelxl_version_number           2014/6