Synthesis of Bimetallic Bis(phenolate) N-Heterocyclic Carbene Lanthanide Complexes and Their Applications in the Ring-Opening Polymerization ofl-Lactide
Zhang, Min; Ni, Xufeng; Shen, Zhiquan; Organometallics 33 (2014) 6861–; doi:10.1021/om500930m

data_4084876
_publ_section_title
;
 Synthesis of Bimetallic Bis(phenolate) N-Heterocyclic Carbene Lanthanide
 Complexes and Their Applications in the Ring-Opening Polymerization
 ofl-Lactide
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6861
_journal_paper_doi               10.1021/om500930m
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C70 H104 Li N4 Nd O5'
_chemical_formula_sum            'C70 H104 Li N4 Nd O5'
_chemical_formula_weight         1232.75
_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                 101.532(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.884(3)
_cell_length_b                   16.1472(14)
_cell_length_c                   15.8744(18)
_cell_measurement_reflns_used    4387
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.4479
_cell_measurement_theta_min      3.2529
_cell_volume                     7505.4(13)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w 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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16053
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.8084
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6857
_refine_ls_number_restraints     546
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0946
_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^)+(0.0376P)^2^+183.2829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2411
_reflns_number_gt                5709
_reflns_number_total             6857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500930m_si_002.cif
_cod_data_source_block           130530_nd_nhc
_cod_depositor_comments
'Adding full bibliography for 4084876--4084881.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4084876