(<i>Z</i>)-1-(Dichloro-<i>p</i>-methoxyphenyltelluro)-1-phenyl-2-thiophenylethene
Zukerman-Schpector, J.; Caracelli, I.; Dabdoub, M. J.; Dabdoub, V. B.; Pereira, M. A.; Acta Crystallographica Section C 52 (1996) 2772–2774; doi:10.1107/S0108270196008256

data_2005651
_publ_contact_author
;
    Prof. J. Zukerman-Schpector
    Depto. Qu\'imica
    Universidade Federal de S\~ao Carlos
    Caixa Postal 676
    13565-905 - S\~ao Carlos - SP
    Brazil
;
_publ_section_title
(<i>Z</i>)-1-(Dichloro-<i>p</i>-methoxyphenyltelluro)-1-phenyl-2-thiophenylethene
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2772
_journal_page_last               2774
_journal_paper_doi               10.1107/S0108270196008256
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C21 H18 Cl2 O S Te'
_chemical_formula_sum            'C21 H18 Cl2 O S Te'
_chemical_formula_weight         516.939
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.944(1)
_cell_length_b                   13.171(1)
_cell_length_c                   15.920(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.84
_cell_measurement_theta_min      9.30
_cell_volume                     2067.3(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3642
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.6609
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.126
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    'H atoms fixed with one common U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_obs          0.0261
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0263P)^2^+1.0896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0711
_refine_ls_wR_factor_obs         0.0610
_reflns_number_observed          2951
_reflns_number_total             3787
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1148.cif
_cod_data_source_block           default
_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^)+(0.0263P)^2^+1.0896P] 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^)+(0.0263P)^2^+1.0896P] 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/c'
_cod_database_code               2005651