Tris(diethyldithiocarbamato)(4-methoxyphenyl)tellurium(IV), <i>p</i>-MeOC~6~H~4~Te(S~2~CNEt~2~)~3~, and the Triclinic Modification of Tris(diethyldithiocarbamato)phenyltellurium(IV), PhTe(S~2~CNEt~2~)~3~
Husebye, S.; Lindeman, S. V.; Acta Crystallographica Section C 51 (1995) 2152–2157; doi:10.1107/S0108270195005154

data_2004029
_publ_section_title
;
 Tris(diethyldithiocarbamato)(4-methoxyphenyl)tellurium(IV),
 <i>p</i>-MeOC~6~H~4~Te(S~2~CNEt~2~)~3~, and the Triclinic Modification
 of Tris(diethyldithiocarbamato)phenyltellurium(IV),
 PhTe(S~2~CNEt~2~)~3~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2152
_journal_page_last               2157
_journal_paper_doi               10.1107/S0108270195005154
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see below'
_chemical_formula_moiety         '[Te (C5 H10 N S2 )3 (C7 H7 O)]'
_chemical_formula_sum            'C22 H37 N3 O S6 Te'
_chemical_formula_weight         679.51
_chemical_name_systematic
;
 Tris(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'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.66(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.859(2)
_cell_length_b                   18.443(3)
_cell_length_c                   15.299(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      9
_cell_volume                     3060.7(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick,  1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0224
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -018
_diffrn_reflns_number            6309
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .15
_refine_diff_density_max         1.50
_refine_diff_density_min         -01.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment
'H atoms treated using a riding model, CH~3~ orientation refined, fixed U~iso~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.584
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_obs          .0328
_refine_ls_shift/esd_max         .010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0520P)^2^+3.7927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1631
_refine_ls_wR_factor_obs         .0849
_reflns_number_observed          3653
_reflns_number_total             5997
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1172.cif
_cod_data_source_block           telf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0520P)^2^+3.7927P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0520P)^2^+3.7927P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C22 H37 N3 O1 S6 Te1'
_cod_database_code               2004029