Bis(η^5^-cyclopentadienyl)bis(2,4,6-trimethylphenyltellurolato)zirconium(IV)
Hector, Andrew L.; Levason, William; Reid, Gillian; Reid, Stuart D.; Webster, Michael; Acta Crystallographica Section E 64 (2008) m667–; doi:10.1107/S1600536808009574

data_2218250
_publ_section_title
Bis(\h^5^-cyclopentadienyl)bis(2,4,6-trimethylphenyltellurolato)zirconium(IV)
_journal_coeditor_code           SJ2480
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m667
_journal_paper_doi               10.1107/S1600536808009574
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zr (C5 H5)2 (C9 H11 Te)2]'
_chemical_formula_moiety         'C28 H32 Te2 Zr'
_chemical_formula_structural     '(C5 H5)2 (C9 H11 Te)2 Zr'
_chemical_formula_sum            'C28 H32 Te2 Zr'
_chemical_formula_weight         714.96
_chemical_name_systematic
;
Bis(\h^5^-cyclopentadienyl)bis(2,4,6-trimethylphenyltellurolato)zirconium(IV)
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0483(15)
_cell_length_b                   21.881(6)
_cell_length_c                   13.806(4)
_cell_measurement_reflns_used    7078
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2733.4(12)
_computing_cell_refinement
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9201
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.507
_exptl_absorpt_correction_T_max  0.9514
_exptl_absorpt_correction_T_min  0.7582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.500
_refine_diff_density_min         -1.163
_refine_ls_abs_structure_details 'Flack (1983), 1405 Friedel pairs'
_refine_ls_abs_structure_Flack   0.14(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+1.8865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                2444
_reflns_number_total             3046
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2480.cif
_cod_data_source_block           I
_cod_original_cell_volume        2733.3(12)
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               2218250
_cod_database_fobs_code          2218250