Synthesis of Titanium and Zirconium Complexes That Contain the Tridentate Diamido Ligand, [((t-Bu-d6)N-o-C6H4)2O]2- ([NON]2-) and the Living Polymerization of 1-Hexene by Activated [NON]ZrMe2
Robert Baumann; William M. Davis; Richard R. Schrock; Journal of the American Chemical Society 119 (1997) 3830–3831; doi:10.1021/ja963823q

data_4116961
_publ_section_title
;
 Synthesis of Titanium and Zirconium Complexes That Contain the Tridentate
 Diamido Ligand, [((t-Bu-d6)N-o-C6H4)2O]2- ([NON]2-) and the Living
 Polymerization of 1-Hexene by Activated [NON]ZrMe2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3830
_journal_page_last               3831
_journal_paper_doi               10.1021/ja963823q
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C40 H32 B F15 N2 O Zr'
_chemical_formula_weight         943.71
_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
_cell_angle_alpha                100.21(3)
_cell_angle_beta                 98.22(3)
_cell_angle_gamma                108.06(3)
_cell_formula_units_Z            2
_cell_length_a                   11.747(5)
_cell_length_b                   12.321(5)
_cell_length_c                   16.829(8)
_cell_measurement_temperature    153(2)
_cell_volume                     2227.5(18)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.1239
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4425
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0006(4)
_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_all   1.068
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         3709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_obs          0.0890
_refine_ls_shift/esd_max         -0.015
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+43.6084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2136
_refine_ls_wR_factor_obs         0.1857
_reflns_number_observed          3086
_reflns_number_total             3722
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja963823q_2.cif
_cod_data_source_block           C40H32BF15N2OZr
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+43.6084P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+43.6084P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2227.6(17)
_cod_database_code               4116961