Acetonyldichloro[(<i>Z</i>)-2-chloro-2-phenylvinyl]tellurium(IV), helical chains of metal complexes
Zukerman-Schpector, J.; Haiduc, Ionel; Camillo, Robinson L.; Comasseto, João V.; Cunha, Rodrigo L. O. R.; Caracelli, I.; Acta Crystallographica Section C 57 (2001) 749–750; doi:10.1107/S0108270101004656

data_2012044
_publ_section_title
;
 Acetonyldichloro[(<i>Z</i>)-2-chloro-2-phenylvinyl]tellurium(IV),
 helical chains of metal complexes
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              749
_journal_page_last               750
_journal_paper_doi               10.1107/S0108270101004656
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C11 H11 Cl3 O Te'
_chemical_formula_moiety         'C11 H11 Cl3 O Te'
_chemical_formula_sum            'C11 H11 Cl3 O Te'
_chemical_formula_weight         393.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6610(10)
_cell_length_b                   6.0330(8)
_cell_length_c                   18.4940(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.36
_cell_measurement_theta_min      10.17
_cell_volume                     1404.4(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material
'PARST95 (Nardelli, 1995), PLATON (Spek, 1998) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     .71073
_diffrn_reflns_av_R_equivalents  .0113
_diffrn_reflns_av_sigmaI/netI    .0227
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2894
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        .8
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  .587
_exptl_absorpt_correction_T_min  .394
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North, et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             752
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .516
_refine_diff_density_min         -.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          .0411
_refine_ls_R_factor_gt           .0252
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0332P)^2^+0.9575P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0714
_reflns_number_gt                2195
_reflns_number_total             2765
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1512.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        1404.4(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012044
_cod_database_fobs_code          2012044