Evaluation of Group 4 Metal Bis-cyclopentadienyl Complexes with Selenolate and Tellurolate Ligands for CVD of ME2Films (E = Se or Te)
Hector, Andrew L.; Levason, William; Reid, Gillian; Reid, Stuart D.; Webster, Michael; Chemistry of Materials 20 (2008) 5100–; doi:10.1021/cm800802g

data_4001227
_publ_section_title
;
 Evaluation of Group 4 Metal Bis-cyclopentadienyl Complexes with
 Selenolate and Tellurolate Ligands for CVD of ME2Films (E = Se or Te)
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5100
_journal_paper_doi               10.1021/cm800802g
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'C22 H26 O Se2 Zr2'
_chemical_formula_sum            'C22 H26 O Se2 Zr2'
_chemical_formula_weight         646.79
_chemical_name_systematic
; 
 mu-oxido-bis{bis(eta5-cyclopentadienyl)(methylselenolato)zirconium(IV)}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2007-07-23
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                69.034(10)
_cell_angle_beta                 86.054(10)
_cell_angle_gamma                68.558(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2833(10)
_cell_length_b                   10.763(2)
_cell_length_c                   13.944(3)
_cell_measurement_reflns_used    6218
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.0
_cell_volume                     1077.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'area detector, Nonius Kappa ccd'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28777
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.354
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G.M. Sheldrick, (2003). SADABS. Version 2.10. Bruker AXS Inc.'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0358P)^2^+1.2077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                5533
_reflns_number_total             6312
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cm800802g-file002.cif
_cod_data_source_block           06sdr006
_cod_original_cell_volume        1077.7(3)
_cod_database_code               4001227