Old and NewC1-Symmetric Group 4 Metallocenes {(R1R2C)-(R2′R3′R6′R7′-Flu)(3-R3-5-R4-C5H2)}ZrCl2: From Highly Isotactic Polypropylenes to Vinyl End-Capped Isotactic-Enriched Oligomers
Bader, Manuela; Marquet, Nicolas; Kirillov, Evgeny; Roisnel, Thierry; Razavi, Abbas; Lhost, Olivier; Carpentier, Jean-François; Organometallics 31 (2012) 8375–; doi:10.1021/om300957k

data_4079698
_publ_section_title
;
 Old and NewC1-Symmetric Group 4 Metallocenes
 {(R1R2C)-(R2&#x2032;R3&#x2032;R6&#x2032;R7&#x2032;-Flu)(3-R3-5-R4-C5H2)}ZrCl2:
 From Highly Isotactic Polypropylenes to Vinyl End-Capped
 Isotactic-Enriched Oligomers
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              8375
_journal_paper_doi               10.1021/om300957k
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C55 H55 Cl2 Zr'
_chemical_formula_sum            'C46 H56 Cl2 Zr'
_chemical_formula_weight         771.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_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             2012-10-10T14:07:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.974(4)
_cell_angle_beta                 92.762(4)
_cell_angle_gamma                96.535(4)
_cell_formula_units_Z            4
_cell_length_a                   11.8504(12)
_cell_length_b                   13.2311(16)
_cell_length_c                   25.354(2)
_cell_measurement_reflns_used    5395
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      2.52
_cell_measurement_wavelength     0.71073
_cell_volume                     3933.7(7)
_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),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.954
_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
_diffrn_reflns_av_unetI/netI     0.2
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41747
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.687
_refine_diff_density_min         -2.436
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       0.0047(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         41747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.1245
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1429P)^2^+31.6587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3068
_refine_ls_wR_factor_ref         0.3491
_reflns_number_gt                24532
_reflns_number_total             41747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300957k_si_002.cif
_cod_data_source_block           3e
_cod_database_code               4079698