Reactivity of Chromium Complexes of a Bis(imino)pyridine Ligand: Highly Active Ethylene Polymerization Catalysts Carrying the Metal in a Formally Low Oxidation State
Vidyaratne, Indu; Scott, Jennifer; Gambarotta, Sandro; Duchateau, Robbert; Organometallics 26 (2007) 3201–; doi:10.1021/om0701423

data_4073178
_publ_section_title
;
 Reactivity of Chromium Complexes of a Bis(imino)pyridine Ligand:&#x00A0;
 Highly Active Ethylene Polymerization Catalysts Carrying the Metal in a
 Formally Low Oxidation State
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3201
_journal_paper_doi               10.1021/om0701423
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C36 H49 Cl2 Cr N3 O0.75'
_chemical_formula_weight         658.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.880(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.644(4)
_cell_length_b                   15.007(4)
_cell_length_c                   18.454(5)
_cell_measurement_reflns_used    87
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      1.52
_cell_volume                     3710.6(18)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1927
_diffrn_reflns_av_sigmaI/netI    0.1797
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18096
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.9904
_exptl_absorpt_correction_T_min  0.9099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            dk_blue
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3834
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                2009
_reflns_number_total             3834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0701423-file001.cif
_cod_data_source_block           complex-1sqz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3710.7(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4073178