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_4065721
_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            'C58 H66.67 Cl4 Gd2 N4 O4'
_chemical_formula_weight         1340.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.9000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   35.463(2)
_cell_length_b                   15.0000(9)
_cell_length_c                   19.8185(12)
_cell_measurement_temperature    186.5(2)
_cell_volume                     8851.6(9)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24560
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    2.456
_exptl_absorpt_correction_T_max  0.7407
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8699
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+19.3728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                7935
_reflns_number_total             8699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100100r_si_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        8851.5(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4065721