Cyclopentadienyl/Alkoxo Ligand Exchange in Group 4 Metallocenes: A Convenient Route to Heterometallic Species
Piotr Sobota; Anna Drąg-Jarząbek; Łukasz John; Józef Utko; Lucjan B. Jerzykiewicz; Marek Duczmal; Inorganic Chemistry 48 (2009) 6584–6593; doi:10.1021/ic900498x

data_4302647
_publ_section_title
;
Cyclopentadienyl/Alkoxo Ligand Exchange in Group 4 Metallocenes: A
Convenient Route to Heterometallic Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6584
_journal_page_last               6593
_journal_paper_doi               10.1021/ic900498x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C42 H102 Cl4 Hf2 O29 Sr4'
_chemical_formula_sum            'C42 H102 Cl4 Hf2 O29 Sr4'
_chemical_formula_weight         1920.50
_chemical_name_systematic
;
 ?
;
_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_method           SHELXL-97
_cell_angle_alpha                64.54(3)
_cell_angle_beta                 75.31(2)
_cell_angle_gamma                66.39(3)
_cell_formula_units_Z            1
_cell_length_a                   12.184(4)
_cell_length_b                   12.833(4)
_cell_length_c                   13.258(5)
_cell_measurement_reflns_used    15992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1706.7(11)
_computing_cell_refinement
;
CrysAlis RED. Version 1.171.31 Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD. Version 1.171.31 (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED. Version 1.171.31 (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
' DIAMOND. Version 3.1e. (Brandenburg, K.  2007)'
_computing_publication_material
;
SHELXTL. Version 6.14 (Bruker, 2003)
Platon Version 1.081 (Spek, A. L. 2005)
enCIFer Version 1.2, (Allen <i>et al.</i>,  2004)
publCIF Version 1.0_c  (Westrip, S. P. 2007)
;
_computing_structure_refinement  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL. Version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       \w
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20203
_diffrn_reflns_theta_full        27.05
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_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    6.363
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis CCD. Version 1.171.31 (Oxford Diffraction Ltd., 2006)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
Comput. Phys. Commun. (1998). 111, 243.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.113
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+0.2322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                6451
_reflns_number_total             7477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900498x_si_001_2.cif
_cod_data_source_block           CCDC720271
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        1706.7(10)
_cod_database_code               4302647