Modification of the supramolecular structure of [(thione)IY] (Y = Cl, Br) systems by cooperation of strong halogen bonds and hydrogen bonds
Koskinen, L.; Hirva, P.; Hasu, A.; Jääskeläinen, S.; Koivistoinen, J.; Pettersson, M.; Haukka, M.; CrystEngComm 17 (2015) 2718–; doi:10.1039/C4CE02449D

data_7219721
_publ_section_title
;
 Modification of the supramolecular structure of [(thione)IY] (Y = Cl, Br)
 systems by cooperation of strong halogen bonds and hydrogen bonds
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2718
_journal_paper_doi               10.1039/C4CE02449D
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration ab
_chemical_formula_moiety         'C7 H5 Br I N S2'
_chemical_formula_sum            'C7 H5 Br I N S2'
_chemical_formula_weight         374.05
_chemical_melting_point          466.0(10)
_chemical_name_common            '[(btt)IBr] '
_chemical_name_systematic        '[(2(3)H-benzothiazole-thione)IBr] '
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2014-11-17 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.06180(9)
_cell_length_b                   9.44353(18)
_cell_length_c                   25.4237(4)
_cell_measurement_reflns_used    15398
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.6940
_cell_measurement_theta_min      4.9620
_cell_volume                     975.20(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21007
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.130
_diffrn_reflns_theta_min         4.996
_exptl_absorpt_coefficient_mu    34.145
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.5559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker, 2012)
Additional spherical absorption correction applied with mu*r =  0.2000
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.548
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran/dichloromethane'
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0149
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0079P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0337
_reflns_Friedel_coverage         0.640
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1974
_reflns_number_total             1992
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02449d2.cif
_cod_data_source_block           4_btt_IBr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '465-467' was changed to '466.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 7219718--7219721.cif.
;
_cod_database_code               7219721
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.082
_shelx_estimated_absorpt_t_max   0.385
_shelx_res_checksum              75096