4-Bromo-2-hydroxybenzoic acid
Suchetan, P. A.; Suneetha, V.; Naveen, S.; Lokanath, N. K.; Krishna Murthy, P.; IUCrData 1 (2016) x160325–; doi:10.1107/S2414314616003254

data_1542881
_publ_section_title
;
 4-Bromo-2-hydroxybenzoic acid
;
_journal_coeditor_code           HB4022
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160325
_journal_paper_doi               10.1107/S2414314616003254
_journal_volume                  1
_journal_year                    2016
_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_melting_point          490
_chemical_name_systematic
;
4-Bromo-2-hydroxybenzoic 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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.925(3)
_cell_angle_beta                 90.620(4)
_cell_angle_gamma                94.710(4)
_cell_formula_units_Z            2
_cell_length_a                   3.9283(4)
_cell_length_b                   5.9578(6)
_cell_length_c                   15.1246(14)
_cell_measurement_reflns_used    112
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.6
_cell_measurement_theta_min      5.9
_cell_volume                     352.28(6)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus  (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3366
_diffrn_reflns_theta_full        64.55
_diffrn_reflns_theta_max         64.55
_diffrn_reflns_theta_min         5.86
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  2
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    7.576
_exptl_absorpt_correction_T_max  0.237
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.596
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1149
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0580P)^2^+0.1123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                1119
_reflns_number_total             1149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb4022sup1.cif
_cod_data_source_block           I
_cod_database_code               1542881
_cod_database_fobs_code          1542881