Bis(diethyldithiocarbamato)(iodo)(4-methoxyphenyl)tellurium(IV), <i>p</i>-MeOC~6~H~4~Te(Et~2~NCS~2~)~2~I, and its Isomorphous Partially Bromine-Replaced Analogue, <i>p</i>-MeOC~6~H~4~Te(Et~2~NCS~2~)~2~Br~0.41~I~0.59~
Husebye, S.; Kudis, S.; Lindeman, S. V.; Acta Crystallographica Section C 52 (1996) 424–429; doi:10.1107/S0108270195004902

data_2004527
_publ_section_title
;
 Bis(diethyldithiocarbamato)(iodo)(4-methoxyphenyl)tellurium(IV),
 <i>p</i>-MeOC~6~H~4~Te(Et~2~NCS~2~)~2~I, and its Isomorphous Partially
 Bromine-Replaced Analogue,
 <i>p</i>-MeOC~6~H~4~Te(Et~2~NCS~2~)~2~Br~0.41~I~0.59~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              424
_journal_page_last               429
_journal_paper_doi               10.1107/S0108270195004902
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C17 H27 Br0.41 I0.59 N2 O S4 Te'
_chemical_formula_weight         638.88
_chemical_melting_point          .166E-166
_chemical_name_systematic
;
 (0.41Bromo/0.59Iodo)bis(diethyldithiocarbamato)-4-methoxyphenyltellurium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0600(10)
_cell_length_b                   14.363(2)
_cell_length_c                   16.705(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.2
_cell_measurement_theta_min      12.3
_cell_volume                     2413.6(7)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/1.3\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7362
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        9.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.022
_exptl_absorpt_correction_T_max  .527
_exptl_absorpt_correction_T_min  .270
_exptl_absorpt_correction_type   'numerical (Gaussian method)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       'well formed prism'
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.702
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.212
_refine_ls_hydrogen_treatment
' H atoms riding and rotating model with fixed U~iso~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         6958
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.399
_refine_ls_restrained_S_obs      1.214
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_obs          0.0435
_refine_ls_shift/esd_max         0.015
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0289P)^2^ + 7.1090P]
  where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1337
_refine_ls_wR_factor_obs         0.0973
_reflns_number_observed          4946
_reflns_number_total             7003
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1148.cif
_cod_data_source_block           3
_cod_original_cell_volume        2413.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004527