The Hemi-Adduct of Bis(diethyldithiocarbamato-<i>S</i>,<i>S</i>')tellurium(II) with 4,4'-Bipyridyl
Rajashree, S.; Krishna Kumar, R.; Udupa, M. R.; Seshasayee, R.; Aravamudan, G.; Acta Crystallographica Section C 52 (1996) 707–709; doi:10.1107/S0108270195012273

data_2004597
_publ_section_title
;
 The Hemi-Adduct of
 Bis(diethyldithiocarbamato-<i>S</i>,<i>S</i>')tellurium(II) with
 4,4'-Bipyridyl
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              707
_journal_page_last               709
_journal_paper_doi               10.1107/S0108270195012273
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C15 H24 N3 S4 Te'
_chemical_formula_sum            'C15 H24 N3 S4 Te'
_chemical_formula_weight         502.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'Cromer & Liberman (1970)'
_cell_angle_alpha                82.09(2)
_cell_angle_beta                 84.16(2)
_cell_angle_gamma                77.12(3)
_cell_formula_units_Z            2
_cell_length_a                   7.869(4)
_cell_length_b                   9.677(3)
_cell_length_c                   14.602(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1070.7(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.006
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4069
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_meas      1.61
_exptl_crystal_density_method    'flotation in CCl~4~/CHBr~3~'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.620
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3467
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.02590F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          3467
_reflns_number_total             3688
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            de1011.cif
_cod_data_source_block           de1011a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.02590F^2^]'
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^(F) +
0.02590F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1070.74
_cod_database_code               2004597