Halogen bonding in the crystal structures of 1,2-diiodo alkenes
Hettstedt, Christina; Mayer, Peter; Karaghiosoff, Konstantin; New J. Chem. 39 (2015) 8522–; doi:10.1039/C5NJ00821B

data_7055070
_publ_section_title
;
 Halogen bonding in the crystal structures of 1,2-diiodo alkenes
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              8522
_journal_paper_doi               10.1039/C5NJ00821B
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C13 H16 I2 O2'
_chemical_formula_sum            'C13 H16 I2 O2'
_chemical_formula_weight         458.06
_chemical_name_systematic
;
(E)-(3,3-diethoxy-1,2-diiodoprop-1-en-1-yl)benzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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2014-12-02 deposited with the CCDC.
2015-08-07 downloaded from the CCDC.
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_cell_angle_alpha                90.00
_cell_angle_beta                 109.917(7)
_cell_angle_gamma                90.00
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_cell_length_b                   10.2566(6)
_cell_length_c                   14.5072(9)
_cell_measurement_reflns_used    3151
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      4.2730
_cell_volume                     1508.32(17)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_molecular_graphics
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'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
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_computing_publication_material
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PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_max       19
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_diffrn_reflns_theta_full        28.28
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_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             864
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethylacetate'
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.021
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_refine_diff_density_rms         0.150
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0214P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                2919
_reflns_number_total             3719
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5nj00821b2.cif
_cod_data_source_block           test1
_cod_depositor_comments
'Adding full bibliography for 7055070--7055078.cif.'
_cod_original_cell_volume        1508.32(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7055070