Br···Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes
Suarez, Sebastián A.; Muller, Federico; Gutiérrez Suburu, Matías E.; Fonrouge, Ana; Baggio, Ricardo F.; Cukiernik, Fabio D.; Acta Crystallographica Section B 72 (2016) 693–701; doi:10.1107/S2052520616009835

data_2107958
_publ_section_title
;
 Br&#x00B7;&#x00B7;&#x00B7;Br and van der Waals interactions along a
 homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes
;
_journal_coeditor_code           LO5009
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              693
_journal_page_last               701
_journal_paper_doi               10.1107/S2052520616009835
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C10 H12 Br2 O2'
_chemical_formula_sum            'C10 H12 Br2 O2'
_chemical_formula_weight         324.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90.00
_cell_angle_beta                 94.725(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.663(6)
_cell_length_b                   7.943(5)
_cell_length_c                   8.924(5)
_cell_measurement_reflns_used    1311
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.6710
_cell_measurement_theta_min      4.3070
_cell_volume                     1177.1(11)
_computing_cell_refinement       'CrysAlisPro '
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro '
_computing_molecular_graphics    'SHELXTL   (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/6, PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6449
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         29.087
_diffrn_reflns_theta_min         4.114
_exptl_absorpt_coefficient_mu    6.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction (2009) '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       plates
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.852
_refine_diff_density_min         -1.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0774
_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^)+(0.1261P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2646
_reflns_number_gt                1455
_reflns_number_total             2720
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lo5009sup1.cif
_cod_data_source_block           N02
_cod_depositor_comments
'Adding full bibliography for 2107958--2107961.cif.'
_cod_database_code               2107958
_cod_database_fobs_code          2107958
_shelx_hkl_checksum              68483
_shelx_res_checksum              76605
_shelxl_version_number           2014/6