Controlled hydrolysis of aryltellurium trichlorides using 2-pyrrolidinones: isolation and structural characterization of monomeric aryltellurium(IV) monohydroxides
Misra, Shafalika; Chauhan, Ashok K. S.; Srivastava, Ramesh C.; Duthie, Andrew; Butcher, R. J.; RSC Advances 1 (2011) 808–; doi:10.1039/c1ra00409c

data_7238427
_publ_section_title
;
 Controlled hydrolysis of aryltellurium trichlorides using
 2-pyrrolidinones: isolation and structural characterization of monomeric
 aryltellurium(IV) monohydroxides
;
_journal_issue                   5
_journal_name_full               'RSC Advances'
_journal_page_first              808
_journal_paper_doi               10.1039/c1ra00409c
_journal_volume                  1
_journal_year                    2011
_chemical_formula_moiety         'C20 H14 Br6 Te2'
_chemical_formula_sum            'C20 H14 Br6 Te2'
_chemical_formula_weight         988.97
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.656(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3174(8)
_cell_length_b                   7.3678(3)
_cell_length_c                   17.7571(8)
_cell_measurement_reflns_used    9457
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.6448
_cell_measurement_theta_min      5.0088
_cell_volume                     2396.1(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_molecular_graphics    'SHELXLTL (Sheldrick, 2008)'
_computing_publication_material  SHELXLTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20066
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.72
_diffrn_reflns_theta_min         5.02
_exptl_absorpt_coefficient_mu    12.447
_exptl_absorpt_correction_T_max  0.173
_exptl_absorpt_correction_T_min  0.026
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.8730
_exptl_crystal_size_mid          0.2593
_exptl_crystal_size_min          0.1639
_refine_diff_density_max         4.068
_refine_diff_density_min         -3.872
_refine_diff_density_rms         0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         8027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1004P)^2^+20.1563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                6196
_reflns_number_total             8027
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1ra00409c.txt
_cod_data_source_block           aksc-sm7
_cod_original_cell_volume        2396.07(17)
_cod_database_code               7238427