β-Diketiminato Rare-Earth Metal Complexes. Structures, Catalysis, and Active Species for Highlycis-1,4-Selective Polymerization of Isoprene
Li, Danfeng; Li, Shihui; Cui, Dongmei; Zhang, Xuequan; Organometallics 29 (2010) 2186–; doi:10.1021/om100100r

data_4065727
_publ_section_title
;
 \b-Diketiminato Rare-Earth Metal Complexes. Structures, Catalysis, and
 Active Species for Highlycis-1,4-Selective Polymerization of Isoprene
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2186
_journal_paper_doi               10.1021/om100100r
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C106 H108 Al0 B Cl5 F20 Gd3 N6'
_chemical_formula_weight         2505.79
_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                90.985(5)
_cell_angle_beta                 98.540(4)
_cell_angle_gamma                92.317(5)
_cell_formula_units_Z            2
_cell_length_a                   14.875(4)
_cell_length_b                   15.109(4)
_cell_length_c                   24.265(7)
_cell_measurement_temperature    186.5(2)
_cell_volume                     5387(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      186.5(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.1243
_diffrn_reflns_av_sigmaI/netI    0.3330
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29587
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  0.6522
_exptl_absorpt_correction_T_min  0.5808
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         4.101
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1289
_refine_ls_number_reflns         20504
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.2761
_refine_ls_R_factor_gt           0.1425
_refine_ls_shift/su_max          1.042
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+133.9517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2662
_refine_ls_wR_factor_ref         0.3219
_reflns_number_gt                8765
_reflns_number_total             20504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100100r_si_001.cif
_cod_data_source_block           10b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      P-1
_cod_database_code               4065727