Tetragonal polymorphic modification of tetrakis(<i>N</i>,<i>N</i>-diethyldithiocarbamato-<i>S</i>,<i>S</i>')tellurium(IV)
Virovets, Alexander V.; Kalinina, Irina V.; Fedin, Vladimir P.; Fenske, Dieter; Acta Crystallographica Section C 56 (2000) e589–e590; doi:10.1107/S0108270100015389

data_2011644
_publ_section_title
;Tetragonal polymorphic modification of
 tetrakis(<i>N</i>,<i>N</i>-diethyldithiocarbamato-<i>S</i>,<i>S</i>')tellurium(IV)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e589
_journal_page_last               e590
_journal_paper_doi               10.1107/S0108270100015389
_journal_volume                  56
_journal_year                    2000
_chemical_formula_structural     'C20 H40 N4 S8 Te'
_chemical_formula_sum            'C20 H40 N4 S8 Te'
_chemical_formula_weight         720.64
_chemical_name_common            none
_chemical_name_systematic
;
 tetracis(diethyldithiocarbamato)tellurium(IV)
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                   10.3970(15)
_cell_length_b                   10.3970(15)
_cell_length_c                   29.262(6)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    212(2)
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      11.2
_cell_volume                     3163.2(9)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe, 1998)'
_computing_data_reduction        'X-RED  (Stoe, 1998)'
_computing_molecular_graphics    'local programs'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      212(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_sigmaI/netI    .0318
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3161
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  .660
_exptl_absorpt_correction_T_min  .596
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .28
_refine_diff_density_max         .291
_refine_diff_density_min         -.279
_refine_ls_abs_structure_details 'Flack (1983), 1094 Friedel pairs'
_refine_ls_abs_structure_Flack   -.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          .040
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0079P)^2^+5.2275P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .057
_reflns_number_gt                2527
_reflns_number_total             2791
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0439.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 41n 2abw'
_cod_database_code               2011644