Trichloro[(<i>Z</i>)-2-chloro-1,2-diphenylvinyl]tellurium(IV)
Zukerman-Schpector, J.; Camillo, Robinson L.; Comasseto, João V.; Santos, Rute A.; Caracelli, I.; Acta Crystallographica Section C 55 (1999) 1577–1579; doi:10.1107/S0108270199006964

data_2008917
_publ_section_title
;
 Trichloro[(<i>Z</i>)-2-chloro-1,2-diphenylvinyl]tellurium(IV)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1577
_journal_page_last               1579
_journal_paper_doi               10.1107/S0108270199006964
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Te (C14 H10 Cl) Cl3]'
_chemical_formula_moiety         'C14 H10 Cl4 Te1'
_chemical_formula_sum            'C14 H10 Cl4 Te'
_chemical_formula_weight         447.62
_chemical_name_systematic
;
Trichloro[(Z)-2-chloro-1,2-diphenylvinyl]tellurium(IV)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           'manual editing of SHELXL97.CIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.031(3)
_cell_length_b                   8.2010(8)
_cell_length_c                   9.2150(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.67
_cell_measurement_theta_min      9.96
_cell_volume                     1589.4(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius,1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2873
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.527
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1495
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          '< 0.001'
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0236P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                1058
_reflns_number_total             1495
_reflns_threshold_expression     F^2^>2\sF^2^
_cod_data_source_file            gs1044.cif
_cod_data_source_block           s97
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0236P)^2^] 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^)+(0.0236P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C14 H10 Cl4 Te1'
_cod_database_code               2008917
_cod_database_fobs_code          2008917