2,3-Dibromo-3-phenylpropanoic acid: a monoclinic polymorph
Howard, Trent R.; Mendez-deMello, Kaleh A.; Cardenas, Allan Jay P.; IUCrData 1 (2016) x161885–; doi:10.1107/S241431461601885X

data_1544696
_publ_section_title
;
 2,3-Dibromo-3-phenylpropanoic acid: a monoclinic polymorph
;
_journal_coeditor_code           SU4098
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161885
_journal_paper_doi               10.1107/S241431461601885X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C9 H8 Br2 O2'
_chemical_formula_moiety         'C9 H8 Br2 O2'
_chemical_formula_sum            'C9 H8 Br2 O2'
_chemical_formula_weight         307.97
_chemical_name_systematic
;
2,3-Dibromo-3-phenylpropanoic 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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 111.9350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5382(2)
_cell_length_b                   28.8640(13)
_cell_length_c                   6.6112(3)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.40
_cell_volume                     980.32(7)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and SHELXL2016 (Sheldrick,
2015)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      106(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            32878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_min         2.823
_exptl_absorpt_coefficient_mu    8.231
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.043
_refine_diff_density_min         -1.023
_refine_ls_extinction_coef       0.0063(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+3.0256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                2302
_reflns_number_total             2452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4098sup1.cif
_cod_data_source_block           I
_cod_database_code               1544696
_cod_database_fobs_code          1544696
_shelx_estimated_absorpt_t_min   0.110
_shelx_estimated_absorpt_t_max   0.525
_shelx_hkl_checksum              28678
_shelx_res_checksum              39320