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_7219720
_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 ad
_chemical_formula_moiety         'C7 H5 Cl I N S2'
_chemical_formula_sum            'C7 H5 Cl I N S2'
_chemical_formula_weight         329.59
_chemical_melting_point          411.0(10)
_chemical_name_common            '[(btt)ICl] '
_chemical_name_systematic        '[(2(3)H-benzothiazole-thione)ICl] '
_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   geom
_audit_creation_method           SHELXL-2014
_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                   4.02223(7)
_cell_length_b                   9.29376(17)
_cell_length_c                   25.2960(5)
_cell_measurement_reflns_used    7494
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.6180
_cell_measurement_theta_min      5.0550
_cell_volume                     945.61(3)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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
'CrystaMaker (CrystalMaker Software ltd., 2012)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10439
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.029
_diffrn_reflns_theta_min         3.494
_diffrn_source                   micro-source
_exptl_absorpt_coefficient_mu    32.862
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7599
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.315
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.014
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.340(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0343P)^2^+0.5619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0605
_reflns_Friedel_coverage         0.637
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1972
_reflns_number_total             1990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02449d2.cif
_cod_data_source_block           3_btt_ICl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '410-412' was changed to '411.0(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               7219720
_shelx_estimated_absorpt_t_min   0.066
_shelx_estimated_absorpt_t_max   0.665
_shelxl_version_number           2014-3
_shelx_res_checksum              19290