Dichlorido-[<i>N</i>,<i>N</i>'-bis(2,6-dimethylphenyl)pentane-2,4-diiminato](indenyl)zirconium(IV) toluene hemisolvate
Verguet, Emilie; Fortuné, Rose-Verla; Oguadinma, Paul O.; Schaper, Frank; Acta Crystallographica Section E 63 (2007) m2539–m2540; doi:10.1107/S1600536807043966

data_2215484
_publ_section_title
;Dichlorido-[<i>N</i>,<i>N</i>'-bis(2,6-dimethylphenyl)pentane-2,4-diiminato](indenyl)zirconium(IV)
 toluene hemisolvate
;
_journal_coeditor_code           GG2042
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2539
_journal_page_last               m2540
_journal_paper_doi               10.1107/S1600536807043966
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zr (Cl)2 (C21 H25 N2) (C9 H7)] , 0.5C7 H8'
_chemical_formula_moiety         'C30 H32 Cl2 N2 Zr , 0.5C7 H8'
_chemical_formula_sum            'C33.5 H36 Cl2 N2 Zr'
_chemical_formula_weight         628.77
_chemical_name_systematic
;
Dichlorido-[N,N'-bis(2,6-dimethylphenyl)pentane-2,4-
diiminato](indenyl)zirconium(IV) toluene hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 122.7010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.6719(7)
_cell_length_b                   12.2509(3)
_cell_length_c                   22.6278(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                     5988.6(3)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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    0.024
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36248
_diffrn_reflns_theta_full        71.77
_diffrn_reflns_theta_max         71.77
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    4.831
_exptl_absorpt_correction_T_max  0.419
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.993
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5814
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w 1 /[\s^2^(Fo^2^)+(0.0655P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                5182
_reflns_number_total             5814
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2042.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2215484
_cod_database_fobs_code          2215484