Ancillary Ligand and Ketone Substituent Effects on the Rate of Ketone Insertion into Zr−C Bonds of Zirconocene−1-Aza-1,3-diene Complexes
Zhang, Jie; Krause, Jeanette A.; Huang, Kuo-Wei; Guan, Hairong; Organometallics 28 (2009) 2938–; doi:10.1021/om900142c

data_4069333
_publ_section_title
;
 Ancillary Ligand and Ketone Substituent Effects on the Rate of Ketone
 Insertion into Zr&#x2212;C Bonds of Zirconocene&#x2212;1-Aza-1,3-diene
 Complexes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2938
_journal_paper_doi               10.1021/om900142c
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C26 H25 N O Zr'
_chemical_formula_sum            'C26 H25 N O Zr'
_chemical_formula_weight         458.69
_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                96.3830(10)
_cell_angle_beta                 95.8220(10)
_cell_angle_gamma                90.2500(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0360(4)
_cell_length_b                   11.0923(6)
_cell_length_c                   11.5186(6)
_cell_measurement_reflns_used    5915
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.07
_cell_measurement_theta_min      2.64
_cell_volume                     1014.99(9)
_computing_cell_refinement       'Bruker APEX2 v2.1-4'
_computing_data_collection       'Bruker APEX2 v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12305
_diffrn_reflns_theta_full        31.09
_diffrn_reflns_theta_max         31.09
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.9153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Sheldrick)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                4485
_reflns_number_total             4964
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om900142c_si_002.cif
_cod_data_source_block           3b
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069333