Halogen bonds with coordinative nature: halogen bonding in a S–I±-S iodonium complex
Koskinen, L.; Hirva, P.; Kalenius, E.; Jääskeläinen, S.; Rissanen, K.; Haukka, M.; CrystEngComm 17 (2015) 1231–; doi:10.1039/C4CE01735H

data_7218527
_publ_section_title
;
 Halogen bonds with coordinative nature: halogen bonding in a S--I+--S
 iodonium complex
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1231
_journal_paper_doi               10.1039/C4CE01735H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C6 H12 I N4 S2, 0.5(I3), 0.5(I)'
_chemical_formula_sum            'C6 H12 I3 N4 S2'
_chemical_formula_weight         585.02
_chemical_melting_point          119.5(5)
_chemical_name_common            '[I(etu)2]+  I-  [I3]- '
_chemical_name_systematic        '[I(2-imidazolidinethione)2]+  I-  [I3]- '
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.4457(4)
_cell_length_b                   14.5288(3)
_cell_length_c                   13.7814(3)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.43
_cell_measurement_theta_min      2.48
_cell_volume                     2892.42(12)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.453
_diffrn_reflns_theta_min         2.477
_exptl_absorpt_coefficient_mu    6.751
_exptl_absorpt_correction_T_max  0.5292
_exptl_absorpt_correction_T_min  0.1835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    2.687
_exptl_crystal_description       plate
_exptl_crystal_F_000             2136
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane'
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.108
_refine_diff_density_max         1.447
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         7055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0091P)^2^+4.5475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6098
_reflns_number_total             7055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01735h2.cif
_cod_data_source_block           lk201010_2_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '119-120' was changed to '119.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218527.cif.
;
_cod_database_code               7218527
_shelx_estimated_absorpt_t_min   0.184
_shelx_estimated_absorpt_t_max   0.529
_shelxl_version_number           2014-3
_shelx_res_checksum              55937