(<i>tert</i>-Butylimido)bis(η^5^-cyclopentadienyl)pyridinezirconium(IV)
Kaleta, Katharina; Arndt, Perdita; Spannenberg, Anke; Rosenthal, Uwe; Acta Crystallographica Section E 66 (2010) m1180–; doi:10.1107/S1600536810033556

data_2227646
_publ_section_title
;
 (<i>tert</i>-Butylimido)bis(\h^5^-cyclopentadienyl)pyridinezirconium(IV)
;
_journal_coeditor_code           IM2220
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1180
_journal_paper_doi               10.1107/S1600536810033556
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zr (C5 H5)2 (C4 H9 N) (C5 H5 N)]'
_chemical_formula_moiety         'C19 H24 N2 Zr'
_chemical_formula_sum            'C19 H24 N2 Zr'
_chemical_formula_weight         371.62
_chemical_name_systematic
;
(<i>tert</i>-Butylimido)bis(\h^5^-cyclopentadienyl)pyridinezirconium(IV)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3946(2)
_cell_length_b                   13.6156(4)
_cell_length_c                   14.4126(3)
_cell_measurement_reflns_used    11751
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      2.00
_cell_volume                     1843.56(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35444
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.8960
_exptl_absorpt_correction_T_min  0.7303
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.379
_refine_ls_abs_structure_details 'Flack (1983), 2169 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4990
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0430P)^2^+0.0440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                4752
_reflns_number_total             4990
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2220.cif
_cod_data_source_block           I
_cod_database_code               2227646
_cod_database_fobs_code          2227646