Redetermination of the structure and dielectric properties of bis(thiourea) pyridinium iodide ‒ a new ferroelectric inclusion compound
Małuszyńska, H.; Czarnecki, P.; Fojud, Z.; Wasicki, J.; Acta Crystallographica Section B 64 (2008) 567–572; doi:10.1107/S0108768108018223

data_2104218
_publ_section_title
;
 Redetermination of the structure and dielectric properties of
 bis(thiourea) pyridinium iodide -- a new ferroelectric inclusion
 compound
;
_journal_coeditor_code           WS5061
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              567
_journal_page_last               572
_journal_paper_doi               10.1107/S0108768108018223
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         '2[SC(NH2)2] [C5H6N]+ [I]-'
_chemical_formula_sum            'C7 H14 I N5 S2'
_chemical_formula_weight         359.25
_chemical_name_systematic
;
 bis-thiourea pyridinium iodide
;
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C -2c 2'
_symmetry_space_group_name_H-M   'C 2 c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.022(3)
_cell_length_b                   11.227(2)
_cell_length_c                   8.3410(17)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    155.0(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      7.5
_cell_volume                     1406.7(5)
_computing_cell_refinement       'KUMA KM-4'
_computing_data_collection       'KUMA KM-4'
_computing_data_reduction        'KUMA KM-4 Data reduction program'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      155.0(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'KUMA KM-4 diffractometer'
_diffrn_measurement_method       'omega - 2theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\alpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1960
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         2.26
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.692
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.35(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1010
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.148
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                920
_reflns_number_total             1010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5061.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      C2cm
_cod_database_code               2104218