The Reactions of Tellurium Tetrahalides with Triphenylphosphine under Ambient Conditions
Sari M. Närhi; Raija Oilunkaniemi; Risto S. Laitinen; Markku Ahlgrén; Inorganic Chemistry 43 (2004) 3742–3750; doi:10.1021/ic049789v

data_4311107
_publ_section_title
;
 The Reactions of Tellurium Tetrahalides with Triphenylphosphine under
 Ambient Conditions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3742
_journal_page_last               3750
_journal_paper_doi               10.1021/ic049789v
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H31 Cl5 O2 P2 Te'
_chemical_formula_weight         862.40
_chemical_name_systematic
;
 bis{bis(triphenylphosphineoxide}hydrogen} decachloroditellurate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.11(3)
_cell_angle_beta                 72.12(3)
_cell_angle_gamma                84.09(3)
_cell_formula_units_Z            2
_cell_length_a                   11.637(2)
_cell_length_b                   12.429(3)
_cell_length_c                   14.026(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1837.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker Nonius kappaccd'
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13227
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.8298
_exptl_absorpt_correction_T_min  0.6979
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0096(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0787P)^2^+0.1174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                5696
_reflns_number_total             6859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049789vsi20040217_084029_1.cif
_cod_data_source_block           cmpd1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Psi-scan' changed to 'psi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        1837.2(6)
_cod_database_code               4311107