Synthesis of a [(π-Cyano-nacnac)Cp]zirconium Complex and Its Remote Activation for Ethylene Polymerization
Cabrera, Alan R.; Schneider, Yanika; Valderrama, Mauricio; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard; Rojas, Rene S.; Organometallics 29 (2010) 6104–; doi:10.1021/om100866t

data_4067165
_publ_section_title
;
 Synthesis of a [(\p-Cyano-nacnac)Cp]zirconium Complex and Its Remote
 Activation for Ethylene Polymerization
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6104
_journal_paper_doi               10.1021/om100866t
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C33 H41 Cl2 N3 O Zr'
_chemical_formula_weight         657.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.173(1)
_cell_angle_beta                 87.628(1)
_cell_angle_gamma                68.432(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2577(1)
_cell_length_b                   13.2092(2)
_cell_length_c                   13.6742(3)
_cell_measurement_reflns_used    4606
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     1635.03(5)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15500
_diffrn_reflns_theta_full        27.77
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_correction_T_min  0.8366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTABS (Blessing, 1995 & 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7414
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+2.1528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                5757
_reflns_number_total             7414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100866t_si_002.cif
_cod_data_source_block           erk5047
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4067165