Zirconium and Titanium Propylene Polymerization Precatalysts Supported by a FluxionalC2-Symmetric Bis(anilide)pyridine Ligand
Tonks, Ian A.; Tofan, Daniel; Weintrob, Edward C.; Agapie, Theodor; Bercaw, John E.; Organometallics 31 (2012) 1965–; doi:10.1021/om201262h

data_4076497
_publ_section_title
;
 Zirconium and Titanium Propylene Polymerization Precatalysts Supported by
 a FluxionalC2-Symmetric Bis(anilide)pyridine Ligand
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1965
_journal_paper_doi               10.1021/om201262h
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C39 H41 Cl2 N3 O Zr'
_chemical_formula_sum            'C39 H41 Cl2 N3 O Zr'
_chemical_formula_weight         729.87
_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                61.415(2)
_cell_angle_beta                 85.745(3)
_cell_angle_gamma                85.899(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7169(5)
_cell_length_b                   12.7754(6)
_cell_length_c                   13.0786(6)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.89
_cell_measurement_theta_min      2.43
_cell_volume                     1712.89(14)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 16 settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17760
_diffrn_reflns_theta_full        39.30
_diffrn_reflns_theta_max         39.30
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.6054
_exptl_absorpt_correction_type   'Empirical, Twinabs, multi-scan'
_exptl_absorpt_process_details   'TWINABS v2008/3, Bruker-AXS, Madison, WI'
_exptl_crystal_colour            Yellow/orange
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.26
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_refine_ls_number_reflns         17760
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_refine_ls_restrained_S_all      1.957
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                14403
_reflns_number_total             17760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201262h_si_002.cif
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1712.89(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076497