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_2104219
_publ_section_title
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 Redetermination of the structure and dielectric properties of
 bis(thiourea) pyridinium iodide -- a new ferroelectric inclusion
 compound
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_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           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_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                   14.8600(10)
_cell_length_b                   11.2910(10)
_cell_length_c                   8.307(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    110.0(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      7.0
_cell_volume                     1393.8(4)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71030
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4104
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.26
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.578
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.712
_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         2.137
_refine_diff_density_min         -1.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2116
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                1223
_reflns_number_total             2116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5061.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '110.0(2)K' was changed to
'110(2)' - the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '110.0(2)K' was changed to
'110(2)' - the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)cn
_cod_database_code               2104219