Charge-Transfer Adducts ofN-Methylthiazolidine-2-thione with IBr and I2: An Example of Polymorphism Featuring Interpenetrating Three-Dimensional Subcomponent Assemblies and Halogen···π···Ηalogen Weak Interactions
Aragoni, M. Carla; Arca, Massimiliano; Demartin, Francesco; Devillanova, Francesco A.; Gelbrich, Thomas; Garau, Alessandra; Hursthouse, Michael B.; Isaia, Francesco; Lippolis, Vito; Crystal Growth & Design 7 (2007) 1284–; doi:10.1021/cg0606545

data_4504017
_publ_section_title
;
 Charge-Transfer Adducts ofN-Methylthiazolidine-2-thione with IBr and
 I2:&#x00A0; An Example of Polymorphism Featuring Interpenetrating
 Three-Dimensional Subcomponent Assemblies and
 Halogen&#x00B7;&#x00B7;&#x00B7;\p&#x00B7;&#x00B7;&#x00B7;\Halogen Weak
 Interactions
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1284
_journal_paper_doi               10.1021/cg0606545
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C4 H7 Br I N S2'
_chemical_formula_weight         340.04
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.746(3)
_cell_length_b                   18.417(9)
_cell_length_c                   12.542(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      8.3
_cell_volume                     2825.1(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf-Nonius CAD$ diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2474
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.33
_diffrn_standards_interval_time  '3600 sec'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.013
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2474
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+10.1900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                1977
_reflns_number_total             2474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0606545si20060928_074906.cif
_cod_data_source_block           dev84bis
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4504017