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_7219718
_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_formula_moiety         'C8 H7 Cl I N S2'
_chemical_formula_sum            'C8 H7 Cl I N S2'
_chemical_formula_weight         343.62
_chemical_melting_point          408.0(10)
_chemical_name_common            '[(mbtt)ICl] '
_chemical_name_systematic        '[(N-methylbenzothiazole-2-thione)ICl] '
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-12-11 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                   9.0044(11)
_cell_length_b                   6.6957(8)
_cell_length_c                   17.835(2)
_cell_measurement_reflns_used    8578
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.12
_cell_measurement_theta_min      2.53
_cell_volume                     1075.3(2)
_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., 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13611
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.175
_diffrn_reflns_theta_min         2.284
_exptl_absorpt_coefficient_mu    3.567
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2209
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+0.3639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2033
_reflns_number_total             2209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02449d2.cif
_cod_data_source_block           X_ma
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '407-409' was changed to '408.0(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               7219718
_shelx_estimated_absorpt_t_min   0.617
_shelx_estimated_absorpt_t_max   0.717
_shelxl_version_number           2014-3
_shelx_res_checksum              77432