Rare-earth metal alkyl complexes bearing an alkoxy N-heterocyclic carbene ligand: synthesis, characterization, catalysis for isoprene polymerization
Long, Shiyu; Wang, Baoli; Xie, Hongyan; Yao, Changguang; Wu, Chunji; Cui, Dongmei; New J. Chem. 39 (2015) 7682–; doi:10.1039/C5NJ00737B

data_7054970
_publ_section_title
;
 Rare-earth metal alkyl complexes bearing an alkoxy N-heterocyclic carbene
 ligand: synthesis, characterization, catalysis for isoprene
 polymerization
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7682
_journal_paper_doi               10.1039/C5NJ00737B
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C40 H86 Lu2 N4 O2 Si4'
_chemical_formula_weight         1117.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-25 deposited with the CCDC.
2015-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.3130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5419(7)
_cell_length_b                   17.7218(10)
_cell_length_c                   14.0192(8)
_cell_measurement_reflns_used    9336
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.0060
_cell_measurement_theta_min      2.3293
_cell_volume                     2752.1(3)
_computing_data_collection       'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0367
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9342
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    3.684
_exptl_absorpt_correction_T_max  0.6080
_exptl_absorpt_correction_T_min  0.5261
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.385
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0000P)^2^+23.7782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                3197
_reflns_number_total             3424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00737b2.cif
_cod_data_source_block           4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7054968--7054972.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7054970