Comparison of halogen bonding and van der Waals and π–π interactions in 4,5-dibromo-2-hexyloxyphenol
Cukiernik, Fabio D.; Cecchi, Florencia; Baggio, Ricardo; Acta Crystallographica Section C 65 (2009) o233–o236; doi:10.1107/S0108270109013286

data_2017090
_publ_section_title
;
 Comparison of halogen bonding and van der Waals and \p--\p
 interactions in 4,5-dibromo-2-hexyloxyphenol
;
_journal_coeditor_code           FG3087
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o233
_journal_page_last               o236
_journal_paper_doi               10.1107/S0108270109013286
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H16 Br2 O2'
_chemical_formula_moiety         'C12 H16 Br2 O2'
_chemical_formula_sum            'C12 H16 Br2 O2'
_chemical_formula_weight         352.07
_chemical_name_systematic
;
4,5-dibromo-2-hexyloxyphenol
;
_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           SHELXL97
_cell_angle_alpha                65.70(4)
_cell_angle_beta                 79.43(5)
_cell_angle_gamma                64.03(3)
_cell_formula_units_Z            2
_cell_length_a                   8.863(4)
_cell_length_b                   9.140(4)
_cell_length_c                   10.148(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     673.6(6)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2800
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.001
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.529
_refine_diff_density_min         -1.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1433P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                1775
_reflns_number_total             2641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3087.cif
_cod_data_source_block           I
_cod_database_code               2017090
_cod_database_fobs_code          2017090