Dichloro[(<i>E</i>)-2-chloro-1-(2-hydroxyprop-2-yl)vinyl](4-methoxyphenyl)tellurium(IV)
Zukerman-Schpector, J.; Camillo, Robinson L.; Comasseto, João V.; Cunha, Rodrigo L. O. R.; Chieffi, André; Zeni, Gilson; Caracelli, I.; Acta Crystallographica Section C 55 (1999) 1339–1342; doi:10.1107/S0108270199004813

data_2008768
_publ_section_title
Dichloro[(<i>E</i>)-2-chloro-1-(2-hydroxyprop-2-yl)vinyl](4-methoxyphenyl)tellurium(IV)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1339
_journal_page_last               1342
_journal_paper_doi               10.1107/S0108270199004813
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C12 H15 Cl3 O2 Te1'
_chemical_formula_sum            'C12 H15 Cl3 O2 Te'
_chemical_formula_weight         425.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.195(6)
_cell_angle_beta                 104.465(5)
_cell_angle_gamma                105.408(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3743(4)
_cell_length_b                   9.6681(7)
_cell_length_c                   10.7682(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.93
_cell_measurement_theta_min      8.17
_cell_volume                     785.71(10)
_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      292(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  0.009
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3155
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   '\y scan (North et al. 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.969
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          <0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.2325P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.073
_reflns_number_gt                2723
_reflns_number_total             2939
_reflns_threshold_expression     F^2^>2\sF^2^
_cod_data_source_file            da1059.cif
_cod_data_source_block           da1059
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.2325P] 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^)+(0.0468P)^2^+0.2325P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        785.71(9)
_cod_original_formula_sum        'C12 H15 Cl3 O2 Te1'
_cod_database_code               2008768