Halogen bonding in 1,2-dibromo-4,5-dimethoxybenzene and 1,2-diiodo-4,5-dimethoxybenzene
Cukiernik, Fabio D.; Zelcer, Andrés; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 64 (2008) o604–o608; doi:10.1107/S010827010803309X

data_2016848
_publ_section_title
;
 Halogen bonding in 1,2-dibromo-4,5-dimethoxybenzene and
 1,2-diiodo-4,5-dimethoxybenzene
;
_journal_coeditor_code           UK3001
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o604
_journal_page_last               o608
_journal_paper_doi               10.1107/S010827010803309X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H8 I2 O2'
_chemical_formula_moiety         'C8 H8 I2 O2'
_chemical_formula_sum            'C8 H8 I2 O2'
_chemical_formula_weight         389.94
_chemical_melting_point          404.0(10)
_chemical_name_systematic
;
1,2-Diiodo-4,5-dimethoxybenzene
;
_space_group_IT_number           61
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.993(4)
_cell_length_b                   13.882(9)
_cell_length_c                   16.506(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      7.5
_cell_volume                     2060.6(17)
_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)'
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'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Rigaku AFC6 difractometer'
_diffrn_measurement_method       \w/2\q
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_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2652
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_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.065
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_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
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_refine_ls_extinction_coef       0.0159(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.411
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.411
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0345P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                1441
_reflns_number_total             2023
_reflns_threshold_expression     >2\s(I)
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_cod_data_source_block           II
_cod_original_cell_volume        2060.7(17)
_cod_database_code               2016848
_cod_database_fobs_code          2016848