NewC1-Symmetric Ph2C-Bridged Multisubstitutedansa-Zirconocenes for Highly Isospecific Propylene Polymerization: Synthetic Approach via Activated Fulvenes†
Kirillov, Evgeny; Marquet, Nicolas; Razavi, Abbas; Belia, Vincenzo; Hampel, Frank; Roisnel, Thierry; Gladysz, John A.; Carpentier, Jean-François; Organometallics 29 (2010) 5073–; doi:10.1021/om100289y

data_4066095
_publ_section_title
;
 NewC1-Symmetric Ph2C-Bridged Multisubstitutedansa-Zirconocenes for Highly
 Isospecific Propylene Polymerization: Synthetic Approach via Activated
 Fulvenes&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5073
_journal_paper_doi               10.1021/om100289y
_journal_volume                  29
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C49 H50 Cl2 Zr1'
_chemical_formula_sum            'C49 H50 Cl2 Zr'
_chemical_formula_weight         801.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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      2.3
_audit_creation_date             2007-09-13T18:10:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.746(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.104(4)
_cell_length_b                   10.2250(16)
_cell_length_c                   35.465(6)
_cell_measurement_reflns_used    7245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.19
_cell_measurement_wavelength     0.71073
_cell_volume                     8006(2)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0612
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            58396
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.603
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.57(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         18178
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+5.1658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                16830
_reflns_number_total             18178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100289y_si_001.cif
_cod_data_source_block           job
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4066095