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_7055880
_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         'C39  H55  N5  Zr1'
_chemical_formula_sum            'C39 H55 N5 Zr'
_chemical_formula_weight         685.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-08-29T15:11:21-00:00
_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                 91.569(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.693(8)
_cell_length_b                   17.076(11)
_cell_length_c                   18.712(15)
_cell_measurement_reflns_used    1667
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.159
_cell_measurement_theta_min      4.33
_cell_measurement_wavelength     0.71073
_cell_volume                     3735(5)
_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      150(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0032367
_diffrn_orient_matrix_UB_12      0.0403197
_diffrn_orient_matrix_UB_13      -0.0089573
_diffrn_orient_matrix_UB_21      -0.0603599
_diffrn_orient_matrix_UB_22      -0.0012508
_diffrn_orient_matrix_UB_23      0.002706
_diffrn_orient_matrix_UB_31      0.0053705
_diffrn_orient_matrix_UB_32      0.0099026
_diffrn_orient_matrix_UB_33      0.0367488
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1959
_diffrn_reflns_av_unetI/netI     0.3183
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24058
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.478
_diffrn_reflns_theta_min         4.116
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.67482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'colorless prism'
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.227
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0095P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.149
_reflns_number_gt                2640
_reflns_number_total             6459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03193e2.cif
_cod_data_source_block           ZrCs
_cod_depositor_comments
'Adding full bibliography for 7055879--7055881.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7055880