Trichlorido(tetrahydrofuran){(1,2,3,3a,7a-η)-1-[2-(1-trimethylsilyl-1<i>H</i>-imidazol-2-yl-κ<i>N</i>^3^)-1-methylpropyl]indenyl}zirconium(IV)
Guan, Shengzhou; Nie, Wanli; Borzov, Maxim V.; Acta Crystallographica Section E 67 (2011) m540–m541; doi:10.1107/S1600536811012037

data_2229958
_publ_section_title
;
 Trichlorido(tetrahydrofuran){(1,2,3,3a,7a-\h)-1-[2-(1-trimethylsilyl-1<i>H</i>-imidazol-2-yl-\k<i>N</i>^3^)-1-methylpropyl]indenyl}zirconium(IV)
;
_journal_coeditor_code           DN2668
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m540
_journal_page_last               m541
_journal_paper_doi               10.1107/S1600536811012037
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zr Cl3 (C19 H25 N2 Si) (C4 H8 O)]'
_chemical_formula_moiety         'C23 H33 Cl3 N2 O Si Zr'
_chemical_formula_sum            'C23 H33 Cl3 N2 O Si Zr'
_chemical_formula_weight         579.17
_chemical_name_systematic
;
Trichlorido(tetrahydrofuran){(1,2,3,3a,7a-\h)-1-[2-(1-trimethylsilyl-
1<i>H</i>-imidazol-2-yl-\k<i>N</i>^3^)-1-methylpropyl]indenyl}zirconium(IV)
;
_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                102.7200(10)
_cell_angle_beta                 101.4160(10)
_cell_angle_gamma                110.4560(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6274(8)
_cell_length_b                   10.9496(7)
_cell_length_c                   13.1397(9)
_cell_measurement_reflns_used    7558
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.23
_cell_volume                     1332.73(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4871
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_correction_T_min  0.7729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                3757
_reflns_number_total             4871
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2668.cif
_cod_data_source_block           I
_cod_database_code               2229958
_cod_database_fobs_code          2229958