C1 and Cs 2-pyridylethylanilido zirconium(iv), yttrium(iii) and lutetium(iii) complexes: synthesis, characterization and catalytic activity in the isoprene polymerization
Luconi, Lapo; Kissel, Alexander A.; Rossin, Andrea; Khamaletdinova, Nadiya M.; Cherkasov, Anton V.; Tuci, Giulia; Fukin, Georgy K.; Trifonov, Alexander A.; Giambastiani, Giuliano; New J. Chem. 41 (2017) 540–; doi:10.1039/C6NJ03193E

data_7055881
_publ_section_title
;
 C1 and Cs 2-pyridylethylanilido zirconium(iv), yttrium(iii) and
 lutetium(iii) complexes: synthesis, characterization and catalytic
 activity in the isoprene polymerization
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              540
_journal_paper_doi               10.1039/C6NJ03193E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C45 H67 N2 O Si2 Y, C7 H8'
_chemical_formula_sum            'C52 H75 N2 O Si2 Y'
_chemical_formula_weight         889.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-09-19T16:05:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-11-24 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.6850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2449(7)
_cell_length_b                   18.0995(12)
_cell_length_c                   26.6375(19)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.72
_cell_measurement_theta_min      2.57
_cell_measurement_wavelength     0.71073
_cell_volume                     4915.0(6)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            55550
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.98
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         7.604
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       'colorless prism'
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         14055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+1.4117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                11425
_reflns_number_total             14055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03193e2.cif
_cod_data_source_block           YCs
_cod_depositor_comments
'Adding full bibliography for 7055879--7055881.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7055881
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.873