Halogen bonding in a multi-connected 1,2,2-triiodo-alkene involving geminal and/or vicinal iodines: a crystallographic and DFT study
Berger, G.; Robeyns, K.; Soubhye, J.; Wintjens, R.; Meyer, F.; CrystEngComm 18 (2016) 683–; doi:10.1039/C5CE02230D

data_7223596
_publ_section_title
;
 Halogen bonding in a multi-connected 1,2,2-triiodo-alkene involving
 geminal and/or vicinal iodines: a crystallographic and DFT study
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              683
_journal_paper_doi               10.1039/C5CE02230D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C8 H5 I3'
_chemical_formula_sum            'C8 H5 I3'
_chemical_formula_weight         481.82
_chemical_melting_point          383
_chemical_name_systematic        '(1,2,2-triiodovinyl)benzene '
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-06 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.390(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.5124(3)
_cell_length_b                   10.5580(3)
_cell_length_c                   20.3568(7)
_cell_measurement_reflns_used    4531
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.1820
_cell_measurement_theta_min      3.0300
_cell_volume                     2240.63(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'

;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '180 images, \D\F 1.0\% '
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3638
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.327
_diffrn_reflns_theta_min         2.837
_exptl_absorpt_coefficient_mu    8.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.857
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.305
_refine_ls_abs_structure_details
;
 Flack x determined using 1279 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3638
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0726
_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^)+(0.1818P)^2^+2.8970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2233
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.911
_reflns_Friedel_fraction_max     0.902
_reflns_number_gt                3395
_reflns_number_total             3638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02230d2.cif
_cod_data_source_block           ulb_fm_mef
_cod_depositor_comments          'Adding full bibliography for 7223596.cif.'
_cod_database_code               7223596
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              29193