CCC-Pincer Bis(carbene) Lanthanide Dibromides. Catalysis on Highlycis-1,4-Selective Polymerization of Isoprene and Active Species
Lv, Kui; Cui, Dongmei; Organometallics 29 (2010) 2987–; doi:10.1021/om1002039

data_4065936
_publ_section_title
;
 CCC-Pincer Bis(carbene) Lanthanide Dibromides. Catalysis on
 Highlycis-1,4-Selective Polymerization of Isoprene and Active Species
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2987
_journal_paper_doi               10.1021/om1002039
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C44 H57 Br2 Dy N4 O3'
_chemical_formula_weight         1012.26
_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                96.5990(10)
_cell_angle_beta                 108.3480(10)
_cell_angle_gamma                108.5830(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6752(9)
_cell_length_b                   13.6803(9)
_cell_length_c                   15.9839(11)
_cell_measurement_temperature    273(2)
_cell_volume                     2421.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13555
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    3.231
_exptl_absorpt_correction_T_max  0.7176
_exptl_absorpt_correction_T_min  0.4758
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.017
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1264P)^2^+10.5463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2300
_reflns_number_gt                7083
_reflns_number_total             9325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1002039_si_001.cif
_cod_data_source_block           complex_7
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065936