Bis[(amidomethyl)pyridine] Zirconium(IV) Complexes: Synthesis, Characterization, and Activity as Olefin Polymerization Catalysts†
Annunziata, Liana; Pappalardo, Daniela; Tedesco, Consiglia; Pellecchia, Claudio; Organometallics 28 (2009) 688–; doi:10.1021/om800736w

data_4068345
_publ_section_title
;
 Bis[(amidomethyl)pyridine] Zirconium(IV) Complexes: Synthesis,
 Characterization, and Activity as Olefin Polymerization Catalysts&#x2020;
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              688
_journal_paper_doi               10.1021/om800736w
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C26 H16 Cl2 F10 N4 Zr, C H2 Cl2'
_chemical_formula_sum            'C27 H18 Cl4 F10 N4 Zr'
_chemical_formula_weight         821.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.512(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.752(3)
_cell_length_b                   13.018(3)
_cell_length_c                   22.022(5)
_cell_measurement_temperature    100(1)
_cell_volume                     3082.3(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1994)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 92.7000
_diffrn_measured_fraction_theta_max 28.1993
_diffrn_measurement_details
;
scan:
    Number of images: 180
               Slice: 0.0000 - 180.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 36.1283
              2theta: -10.0412
scan:
    Number of images: 50
               Slice: -22.0000 - 28.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 0.0000
                 XTD: 36.1283
              2theta: -10.0412
scan:
    Number of images: 50
               Slice: -22.0000 - 28.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 0.0000
                 XTD: 36.1283
              2theta: -10.0412

;
_diffrn_measurement_device
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3 circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0232
_diffrn_orient_matrix_UB_12      -0.0091
_diffrn_orient_matrix_UB_13      -0.0896
_diffrn_orient_matrix_UB_21      -0.0744
_diffrn_orient_matrix_UB_22      0.0021
_diffrn_orient_matrix_UB_23      0.0191
_diffrn_orient_matrix_UB_31      -0.0000
_diffrn_orient_matrix_UB_32      0.0451
_diffrn_orient_matrix_UB_33      -0.0050
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_sigmaI/netI    0.1196
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23299
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        28.1993
_diffrn_reflns_theta_max         28.1993
_diffrn_reflns_theta_min         1.8171
_diffrn_source_current           30
_diffrn_source_power             1.2
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.33
_refine_diff_density_max         2.065
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.1010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1377P)^2^+13.3989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2922
_reflns_number_gt                4435
_reflns_number_total             6912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800736w_si_002.cif
_cod_data_source_block           zrcl7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4068345