Crystal and molecular structure of <i>meso</i>-2,6-dibromoheptanedioic acid (<i>meso</i>-2,6-dibromopimelic acid)
Dirda, Nathaniel D. A.; Zavalij, Peter Y.; Kao, Joseph P. Y.; Acta Crystallographica Section E 72 (2016) 322–324; doi:10.1107/S2056989016001754

data_2241537
_publ_section_title
;
 Crystal and molecular structure of <i>meso</i>-2,6-dibromoheptanedioic
 acid (<i>meso</i>-2,6-dibromopimelic acid)
;
_journal_coeditor_code           PK2573
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              322
_journal_page_last               324
_journal_paper_doi               10.1107/S2056989016001754
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C7 H10 Br2 O4'
_chemical_formula_moiety         'C7 H10 Br2 O4'
_chemical_formula_sum            'C7 H10 Br2 O4'
_chemical_formula_weight         317.97
_chemical_name_systematic
;
<i>meso</i>-2,6-Dibromoheptanedioic acid
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2014 & ZCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.4277(7)
_cell_length_b                   10.7014(7)
_cell_length_c                   18.7154(13)
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.7
_cell_measurement_theta_min      2.2
_cell_volume                     2088.5(2)
_computing_cell_refinement
;
<i>APEX2</i> (Bruker, 2010)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2010)
;
_computing_data_reduction
;
<i>APEX2</i> and SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
<i>XSHELL</i> (Bruker, 2010) and <i>Mercury</i> (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
<i>APEX2</i> (Bruker, 2010),
<i>SHELXL2014</i> (Sheldrick, 2015),
<i>PLATON</i> (Spek, 2009) and
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.994
_diffrn_reflns_theta_min         2.176
_exptl_absorpt_coefficient_mu    7.744
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.067
_refine_diff_density_min         -1.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         4598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0200P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                3488
_reflns_number_total             4598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2573sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2241537
_cod_database_fobs_code          2241537
_shelx_estimated_absorpt_t_min   0.172
_shelx_estimated_absorpt_t_max   0.542
_shelx_hkl_checksum              37911
_shelx_res_checksum              99966