Group 4 Post-metallocene Complexes Incorporating Tridentate Silyl-Substituted Bis(naphthoxy)pyridine and Bis(naphthoxy)thiophene Ligands: Probing Systems for “Oscillating” Olefin Polymerization Catalysis
Kirillov, Evgueni; Roisnel, Thierry; Razavi, Abbas; Carpentier, Jean-François; Organometallics 28 (2009) 5036–; doi:10.1021/om900550s

data_4069998
_publ_section_title
;
 Group 4 Post-metallocene Complexes Incorporating Tridentate
 Silyl-Substituted Bis(naphthoxy)pyridine and Bis(naphthoxy)thiophene
 Ligands: Probing Systems for &#x201C;Oscillating&#x201D; Olefin
 Polymerization Catalysis
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              5036
_journal_paper_doi               10.1021/om900550s
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C75 H57 Hf N O2 Si2, C6 H6, C7 H8'
_chemical_formula_sum            'C88 H71 Hf N O2 Si2'
_chemical_formula_weight         1409.13
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-01-20T11:49:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.943(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3381(6)
_cell_length_b                   27.0836(12)
_cell_length_c                   19.0470(8)
_cell_measurement_reflns_used    8669
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.27
_cell_measurement_wavelength     0.71073
_cell_volume                     6995.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58664
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.902
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         15963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+14.0506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                12177
_reflns_number_total             15963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900550s_si_007.cif
_cod_data_source_block           sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4069998