From a Cycloheptatrienylzirconium Allyl Complex to a Cycloheptatrienylzirconium Imidazolin-2-iminato "Pogo Stick" Complex with Imido-Type Reactivity
Andreas Glöckner; Thomas Bannenberg; Constantin G. Daniliuc; Peter G. Jones; Matthias Tamm; Inorganic Chemistry 51 (2012) 4368–4378; doi:10.1021/ic300129z

data_4328842
_publ_contact_author
;
        Peter G. Jones
        Institut f\"ur Anorganische und Analytische Chemie
        Technische Universit\"at Braunschweig
        Postfach 3329
        38023 Braunschweig
        Germany
;
_publ_contact_author_email       p.jones@tu-bs.de
_publ_contact_author_fax         '049 531 391-5387'
_publ_contact_author_phone       '049 531 391-5382'
_publ_section_title
;
 From a Cycloheptatrienylzirconium Allyl Complex to a
 Cycloheptatrienylzirconium Imidazolin-2-iminato "Pogo Stick" Complex with
 Imido-Type Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4368
_journal_page_last               4378
_journal_paper_doi               10.1021/ic300129z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C43 H52 N4 Zr'
_chemical_formula_weight         716.11
_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                71.289(3)
_cell_angle_beta                 81.447(3)
_cell_angle_gamma                69.055(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3414(4)
_cell_length_b                   12.1335(4)
_cell_length_c                   17.2704(6)
_cell_measurement_reflns_used    25330
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7649
_cell_measurement_theta_min      4.0733
_cell_volume                     1915.47(13)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) 
(compiled Nov  6 2009,16:24:50) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) 
(compiled Nov  6 2009,16:24:50) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) 
(compiled Nov  6 2009,16:24:50) 
;
_computing_molecular_graphics    'BRUKER XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28284
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         75.99
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    2.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) 
(compiled Nov  6 2009,16:24:50) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       prism
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+1.2379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                7557
_reflns_number_total             7850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300129z_si_001_5.cif
_cod_data_source_block           andyg14
_cod_original_cell_volume        1915.46(12)
_cod_database_code               4328842