Chlorotris(<i>N</i>,<i>N</i>'-dicyclohexylthiourea-<i>S</i>)tellurium(II) chloride, a tellurium complex with a TeClS~3~ coordination sphere
Husebye, Steinar; Törnroos, Karl W.; Haizhong, Zhu; Acta Crystallographica Section C 57 (2001) 854–856; doi:10.1107/S010827010100659X

data_2012107
_publ_section_title
;
 Chlorotris(<i>N</i>,<i>N</i>'-dicyclohexylthiourea-<i>S</i>)tellurium(II)
 chloride, a tellurium complex with a TeClS~3~ coordination sphere
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              854
_journal_page_last               856
_journal_paper_doi               10.1107/S010827010100659X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C39 H72 Cl N6 S3 Te + , Cl -'
_chemical_formula_sum            'C39 H72 Cl2 N6 S3 Te'
_chemical_formula_weight         919.71
_chemical_melting_point          .415E-305
_chemical_name_systematic
;
Chlorotris(N,N'-dicyclohexylthiorea-S)tellurium(II) chloride
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1931(5)
_cell_length_b                   20.2156(4)
_cell_length_c                   23.1990(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.90
_cell_measurement_theta_min      1.67
_cell_volume                     9470.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .961
_diffrn_measured_fraction_theta_max .97
_diffrn_measurement_device_type  'Bruker SMART 2K CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .055
_diffrn_reflns_av_sigmaI/netI    .045
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            124117
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         32.90
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_number         1188
_exptl_absorpt_coefficient_mu    .906
_exptl_absorpt_correction_T_max  .831
_exptl_absorpt_correction_T_min  .809
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .22
_refine_diff_density_max         .47
_refine_diff_density_min         -.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         17005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .919
_refine_ls_R_factor_all          .076
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0322P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .066
_reflns_number_gt                10136
_reflns_number_total             17005
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1475.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2012107
_cod_database_fobs_code          2012107