Organolanthanide Complexes Supported by Thiazole-Containing Amidopyridinate Ligands: Synthesis, Characterization, and Catalytic Activity in Isoprene Polymerization
Luconi, Lapo; Lyubov, Dmitrii M.; Rossin, Andrea; Glukhova, Tatyana A.; Cherkasov, Anton V.; Tuci, Giulia; Fukin, Georgy K.; Trifonov, Alexander A.; Giambastiani, Giuliano; Organometallics 33 (2014) 7125–; doi:10.1021/om500918y

data_4085016
_publ_contact_author             'Anton V. Cherkasov'
_publ_section_title
;
 Organolanthanide Complexes Supported by Thiazole-Containing
 Amidopyridinate Ligands: Synthesis, Characterization, and Catalytic
 Activity in Isoprene Polymerization
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7125
_journal_paper_doi               10.1021/om500918y
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C32 H52 Er N3 S Si2'
_chemical_formula_weight         734.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                 92.0783(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.38846(17)
_cell_length_b                   11.5607(3)
_cell_length_c                   16.7385(3)
_cell_measurement_reflns_used    21390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.4878
_cell_measurement_theta_min      3.0012
_cell_volume                     1815.55(7)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31012
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.458
_exptl_absorpt_correction_T_max  0.7912
_exptl_absorpt_correction_T_min  0.4397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK, CrysAlisPro, Agilent Technologies (2012) 
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8753
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.1963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0402
_reflns_number_gt                8513
_reflns_number_total             8753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500918y_si_002.cif
_cod_data_source_block           eramps
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4085015--4085017.cif.
;
_cod_original_cell_volume        1815.55(6)
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               4085016