Alkyl Complexes of Rare-Earth Metal Centers Supported by Chelating 1,1′-Diamidoferrocene Ligands: Synthesis, Structure, and Application in Methacrylate Polymerization
Eppinger, Jörg; Nikolaides, Katharina R.; Zhang-Presse, Mei; Riederer, Florian A.; Rabe, Gerd W.; Rheingold, Arnold L.; Organometallics 27 (2008) 736–; doi:10.1021/om700988n

data_4070756
_publ_section_title
;
 Alkyl Complexes of Rare-Earth Metal Centers Supported by Chelating
 1,1&#x2032;-Diamidoferrocene Ligands: Synthesis, Structure, and
 Application in Methacrylate Polymerization
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              736
_journal_paper_doi               10.1021/om700988n
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C61.5 H65 Fe Lu N2 O2 Si'
_chemical_formula_weight         1123.07
_chemical_name_systematic
; 

 ? 

;
_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                69.439(4)
_cell_angle_beta                 76.291(4)
_cell_angle_gamma                78.331(4)
_cell_formula_units_Z            2
_cell_length_a                   12.447(3)
_cell_length_b                   15.072(4)
_cell_length_c                   15.120(4)
_cell_measurement_reflns_used    6767
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2558.0(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25256
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  0.5490
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         11436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.5500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                10859
_reflns_number_total             11436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700988n-file003.cif
_cod_data_source_block           rab98
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2558.1(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C61.50 H65 Fe Lu N2 O2 Si'
_cod_database_code               4070756