(η3-Azaallyl)zirconium Chlorides: Synthesis, Characterization, and Ethylene (Co-)polymerization Activity
Yuan, Shifang; Bai, Shengdi; Liu, Diansheng; Sun, Wen-Hua; Organometallics 29 (2010) 2132–; doi:10.1021/om100133b

data_4083399
_publ_section_title
;
 (\h3-Azaallyl)zirconium Chlorides: Synthesis, Characterization, and
 Ethylene (Co-)polymerization Activity
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2132
_journal_paper_doi               10.1021/om100133b
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C48 H70 Cl2 N4 Si2 Zr'
_chemical_formula_sum            'C48 H70 Cl2 N4 Si2 Zr'
_chemical_formula_weight         921.38
_chemical_melting_point          160.0(10)
_chemical_name_systematic
; 
 Bis(N-(2-((dimetrylamino)dimetrylsilyl)-1-phenylethyl)
-2,6-diisopropylbenzenamino) 1-azaallyl zirconium chlorides 
;
_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                64.928(2)
_cell_angle_beta                 87.587(2)
_cell_angle_gamma                81.358(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4450(19)
_cell_length_b                   14.289(2)
_cell_length_c                   16.849(3)
_cell_measurement_reflns_used    4827
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.47
_cell_volume                     2897.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11684
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.9327
_exptl_absorpt_correction_T_min  0.9014
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.736
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1675P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2404
_reflns_number_gt                7823
_reflns_number_total             9773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100133b_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '159-161' was changed to '160.0(10)'
- the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2897.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083399