[<i>N</i>,<i>N</i>'-Bis(2,6-dimethylphenyl)pentane-2,4-diiminato-κ^2^<i>N</i>,<i>N</i>']trichlorido(tetrahydrofuran-κ<i>O</i>)zirconium
Fortuné, Rose-Verla; Verguet, Emilie; Oguadinma, Paul O.; Schaper, Frank; Acta Crystallographica Section E 63 (2007) m2822–m2822; doi:10.1107/S160053680704322X

data_2216079
_publ_section_title
'[<i>N</i>,<i>N</i>'-Bis(2,6-dimethylphenyl)pentane-2,4-diiminato-\k^2^<i>N</i>,<i>N</i>']trichlorido(tetrahydrofuran-\k<i>O</i>)zirconium'
_journal_coeditor_code           OM2160
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2822
_journal_page_last               m2822
_journal_paper_doi               10.1107/S160053680704322X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zr (C21 H25 N2 )Cl3 (C4 H8 O)]'
_chemical_formula_moiety         'C25 H33 Cl3 N2 O Zr'
_chemical_formula_sum            'C25 H33 Cl3 N2 O Zr'
_chemical_formula_weight         575.10
_chemical_name_systematic
;
[N,N'-bis(2,6-dimethylphenyl)pentane-2,4-diiminato-\k^2^N,N']\
trichlorido(tetrahydrofuran-\kO)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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.948(2)
_cell_angle_beta                 98.898(2)
_cell_angle_gamma                107.951(2)
_cell_formula_units_Z            4
_cell_length_a                   13.6082(5)
_cell_length_b                   14.5970(5)
_cell_length_c                   16.3293(6)
_cell_measurement_reflns_used    16709
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.51
_cell_measurement_theta_min      4.09
_cell_volume                     2641.04(19)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (Marris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36248
_diffrn_reflns_theta_full        72.08
_diffrn_reflns_theta_max         72.08
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    6.352
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.606
_refine_diff_density_min         -1.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9929
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0601P)^2^+1.3844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                9305
_reflns_number_total             9929
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2160.cif
_cod_data_source_block           I
_cod_original_cell_volume        2641.04(16)
_cod_database_code               2216079
_cod_database_fobs_code          2216079