Thiophene-NPN Ligand Supported Rare-Earth Metal Bis(alkyl) Complexes. Synthesis and Catalysis toward Highlytrans-1,4 Selective Polymerization of Butadiene
Wang, Dun; Li, Shihui; Liu, Xinli; Gao, Wei; Cui, Dongmei; Organometallics 27 (2008) 6531–; doi:10.1021/om800660j

data_4072197
_publ_section_title
;
 Thiophene-NPN Ligand Supported Rare-Earth Metal Bis(alkyl) Complexes.
 Synthesis and Catalysis toward Highlytrans-1,4 Selective Polymerization
 of Butadiene
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6531
_journal_paper_doi               10.1021/om800660j
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         None
_chemical_formula_sum            'C48.5 H66 Lu N2 O P S Si2'
_chemical_formula_weight         987.18
_chemical_melting_point          ?
_chemical_name_common            EtNPNSc(CH2SiMe3)2THF
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_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                99.2310(10)
_cell_angle_beta                 96.8130(10)
_cell_angle_gamma                102.0390(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0645(8)
_cell_length_b                   14.3557(9)
_cell_length_c                   15.3451(10)
_cell_measurement_temperature    184(2)
_cell_volume                     2533.5(3)
_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      184(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14209
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_T_max  0.8017
_exptl_absorpt_correction_T_min  0.7717
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9741
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                8255
_reflns_number_total             9741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800660j_si_001.cif
_cod_data_source_block           r392m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'None' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C48.50 H66 Lu N2 O P S Si2'
_cod_database_code               4072197