Highly 3,4-Selective Living Polymerization of Isoprene and Copolymerization with ε-Caprolactone by an Amidino N-Heterocyclic Carbene Ligated Lutetium Bis(alkyl) Complex
Yao, Changguang; Liu, Dongtao; Li, Ping; Wu, Chunji; Li, Shihui; Liu, Bo; Cui, Dongmei; Organometallics 33 (2014) 684–; doi:10.1021/om400925a

data_4082484
_publ_section_title
;
 Highly 3,4-Selective Living Polymerization of Isoprene and
 Copolymerization with \e-Caprolactone by an Amidino N-Heterocyclic
 Carbene Ligated Lutetium Bis(alkyl) Complex
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              684
_journal_paper_doi               10.1021/om400925a
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C48 H69 Lu N4 O0 Si2'
_chemical_formula_weight         933.22
_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                100.0730(10)
_cell_angle_beta                 103.1480(10)
_cell_angle_gamma                95.0770(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8891(4)
_cell_length_b                   13.8203(6)
_cell_length_c                   19.0595(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2475.03(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13546
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_T_max  0.7192
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         9509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0498P)^2^+0.8028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                8172
_reflns_number_total             9509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400925a_si_002.cif
_cod_data_source_block           liudt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082484