Chromium Complexes with Me2Si-Bridged Cyclopentadienyl-imidazolin-2-imine Ligands: Synthesis, Structure, and Use in Ethylene Polymerization Catalysis
Randoll, Sören; Jones, Peter G.; Tamm, Matthias; Organometallics 27 (2008) 3232–; doi:10.1021/om800145z

data_4071393
_publ_section_title
;
 Chromium Complexes with Me2Si-Bridged Cyclopentadienyl-imidazolin-2-imine
 Ligands: Synthesis, Structure, and Use in Ethylene Polymerization
 Catalysis
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3232
_journal_paper_doi               10.1021/om800145z
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C22 H39 N3 Si'
_chemical_formula_weight         373.65
_chemical_name_systematic
; 
 ? 
;
_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                97.509(3)
_cell_angle_beta                 106.363(3)
_cell_angle_gamma                115.410(3)
_cell_formula_units_Z            4
_cell_length_a                   12.9556(14)
_cell_length_b                   14.5380(16)
_cell_length_c                   15.1015(16)
_cell_measurement_reflns_used    5895
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.46
_cell_volume                     2359.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w-scan
_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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28156
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         14129
_refine_ls_number_restraints     604
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0695P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                7076
_reflns_number_total             14129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800145z-file001.cif
_cod_data_source_block           sran12a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2359.0(4)
_cod_database_code               4071393