Crystal structure of (η^5^-2,4-dimethylpentadienyl)[η ^2^-rel-(aR)-a-[[(1R,5E)-5-[(1,1-dimethylethyl)imino]-1,3-dimethyl- 2-cyclopenten-1-yl]methyl]-N-(1-methylethyl)-benzenemethanaminato- κN][2-(isocyano-κC)-2-methyl-propane]zirconium, Zr(C~7~H~11~) (C~22~H~33~N~2~)(C~4~H~9~NC)
Ernst, R. D.; Kulsomphob, V.; Arif, A. M.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 293–295; doi:

data_8101985
_publ_section_title
;
Crystal structure of (\h^5^-2,4-dimethylpentadienyl)[\h
^2^-rel-(aR)-a-[[(1R,5E)-5-[(1,1-dimethylethyl)imino]-1,3-dimethyl-
2-cyclopenten-1-yl]methyl]-N-(1-methylethyl)-benzenemethanaminato-
\kN][2-(isocyano-\kC)-2-methyl-propane]zirconium, Zr(C~7~H~11~)
(C~22~H~33~N~2~)(C~4~H~9~NC)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              293
_journal_page_last               295
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     Zr(C7H11)(C22H33N2)(C4H9NC)
_chemical_formula_sum            'C34 H53 N3 Zr'
_chemical_formula_weight         595.042
_chemical_name_systematic
;
(\h^5^-2,4-dimethylpentadienyl)[\h^2^-rel-(aR)-a-[[(1R,5E)-5-[(1,1-
dimethylethyl)imino]-1,3-dimethyl-2-cyclopenten-1-yl]methyl]-N-
(1-methylethyl)benzenemethanaminato-\kN][2-(isocyano-\kC)-2-methylpropane]-
zirconium
;
_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
_cell_angle_alpha                82.60(2)
_cell_angle_beta                 82.88(3)
_cell_angle_gamma                86.66(2)
_cell_formula_units_Z            2
_cell_length_a                   10.752(4)
_cell_length_b                   12.245(3)
_cell_length_c                   12.720(5)
_cell_measurement_temperature    173
_cell_volume                     1646.4(10)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        CAD4
_computing_molecular_graphics    Ortep
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      173
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_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            6105
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.3511
_exptl_absorpt_correction_T_max  0.999438
_exptl_absorpt_correction_T_min  0.914680
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'psi-scan (Mathews, F.S. Acta Crystallogr. 1968, A24, 351.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.102
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5198
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'ignorance factor, p = 0.04'
_refine_ls_weighting_scheme      'non-Poisson contribution'
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                5198
_reflns_number_total             5770
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            1267-1796.cff
_cod_data_source_block           shelxl
_cod_original_cell_volume        1646.36
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101985