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_4067166
_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            'C53 H39 B Cl2 F15 N3 Zr'
_chemical_formula_weight         1175.80
_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                101.636(1)
_cell_angle_beta                 105.908(1)
_cell_angle_gamma                106.604(1)
_cell_formula_units_Z            2
_cell_length_a                   11.5478(1)
_cell_length_b                   13.8426(2)
_cell_length_c                   18.8875(3)
_cell_measurement_reflns_used    5216
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      4.08
_cell_volume                     2650.95(7)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20995
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.9067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.576
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.089
_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_parameters     670
_refine_ls_number_reflns         12255
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+5.8682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1762
_reflns_number_gt                10634
_reflns_number_total             12255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100866t_si_003.cif
_cod_data_source_block           erk5238
_cod_original_cell_volume        2650.95(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4067166