Dichlorido-[<i>N</i>,<i>N</i>'-bis(2,6-dimethylphenyl)pentane-2,4-diiminato](cyclopentadienyl)zirconium(IV)
Verguet, Emilie; Oguadinma, Paul O.; Schaper, Frank; Acta Crystallographica Section E 63 (2007) m2541–m2541; doi:10.1107/S1600536807043978

data_2215485
_publ_section_title
Dichlorido-[<i>N</i>,<i>N</i>'-bis(2,6-dimethylphenyl)pentane-2,4-diiminato](cyclopentadienyl)zirconium(IV)
_journal_coeditor_code           GG2043
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2541
_journal_page_last               m2541
_journal_paper_doi               10.1107/S1600536807043978
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zr (Cl)2 (C21 H25 N2) (C5 H5)]'
_chemical_formula_moiety         'C26 H30 Cl2 N2 Zr'
_chemical_formula_sum            'C26 H30 Cl2 N2 Zr'
_chemical_formula_weight         532.64
_chemical_name_systematic
;
Dichlorido-[<it>N</it>,<it>N</it>'-bis(2,6-dimethylphenyl)pentane-2,4-
diiminato](cyclopentadienyl)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           SHELXL97
_cell_angle_alpha                73.8030(10)
_cell_angle_beta                 78.869(2)
_cell_angle_gamma                66.1780(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0163(3)
_cell_length_b                   10.5990(4)
_cell_length_c                   13.1392(5)
_cell_measurement_reflns_used    13439
_cell_measurement_temperature    150
_cell_measurement_theta_max      71.34
_cell_measurement_theta_min      3.52
_cell_volume                     1220.27(8)
_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
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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    0.0222
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14734
_diffrn_reflns_theta_full        71.80
_diffrn_reflns_theta_max         71.80
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    5.816
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.754
_refine_diff_density_min         -1.590
_refine_ls_extinction_coef       0.0309(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0762P)^2^+0.4394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                4541
_reflns_number_total             4561
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2043.cif
_cod_data_source_block           I
_cod_original_cell_volume        1220.27(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2215485
_cod_database_fobs_code          2215485