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_7055879
_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_absolute_configuration unk
_chemical_formula_moiety         'C32  H49  N5  Zr1'
_chemical_formula_sum            'C32 H49 N5 Zr'
_chemical_formula_weight         594.98
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-08-29T14:11:13-00:00
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.595(3)
_cell_length_b                   11.459(18)
_cell_length_c                   26.335(4)
_cell_measurement_reflns_used    8647
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.288
_cell_measurement_theta_min      4.343
_cell_measurement_wavelength     1.5418
_cell_volume                     6517(10)
_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 8.1241
_diffrn_measured_fraction_theta_full 0.851
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0501246
_diffrn_orient_matrix_UB_12      0.0956808
_diffrn_orient_matrix_UB_13      0.0009519
_diffrn_orient_matrix_UB_21      -0.0278189
_diffrn_orient_matrix_UB_22      0.0543903
_diffrn_orient_matrix_UB_23      -0.0483928
_diffrn_orient_matrix_UB_31      -0.0424946
_diffrn_orient_matrix_UB_32      0.0771298
_diffrn_orient_matrix_UB_33      0.0328554
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_Laue_measured_fraction_full 0.851
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27300
_diffrn_reflns_point_group_measured_fraction_full 0.761
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         61.598
_diffrn_reflns_theta_min         4.368
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.75084
_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    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'colorless prism'
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.244
_refine_diff_density_min         -0.75
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 1996 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     707
_refine_ls_number_reflns         8972
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0846
_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^)+(0.1127P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.2115
_reflns_number_gt                6325
_reflns_number_total             8972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03193e2.cif
_cod_data_source_block           ZrC1
_cod_depositor_comments
'Adding full bibliography for 7055879--7055881.cif.'
_cod_original_cell_volume        6517(17)
_cod_database_code               7055879