Iron and Cobalt Ethylene Polymerization Catalysts Bearing 2,6-Bis(Imino)Pyridyl Ligands: Synthesis, Structures, and Polymerization Studies
George J. P. Britovsek; Michael Bruce; Vernon C. Gibson; Brian S. Kimberley; Peter J. Maddox; Sergio Mastroianni; Stuart J. McTavish; Carl Redshaw; Gregory A. Solan; Staffan Strömberg; Andrew J. P. White; David J. Williams; Journal of the American Chemical Society 121 (1999) 8728–8740; doi:10.1021/ja990449w

data_4116543
_publ_section_title
;
 Iron and Cobalt Ethylene Polymerization Catalysts Bearing
 2,6-Bis(Imino)Pyridyl Ligands: Synthesis, Structures, and Polymerization
 Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8728
_journal_page_last               8740
_journal_paper_doi               10.1021/ja990449w
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C33 H44 Cl2 Co N3 O0.5'
_chemical_formula_weight         620.54
_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
_cell_angle_alpha                84.137(12)
_cell_angle_beta                 88.233(11)
_cell_angle_gamma                65.676(9)
_cell_formula_units_Z            2
_cell_length_a                   8.7484(12)
_cell_length_b                   9.8655(12)
_cell_length_c                   20.970(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      4.61
_cell_volume                     1640.5(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5757
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        6.34
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.9642
_exptl_absorpt_correction_T_min  0.7707
_exptl_absorpt_correction_type   'Lamina [0 0 1]'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       'platy prisms'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_obs          0.0506
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1163
_refine_ls_wR_factor_obs         0.0991
_reflns_number_observed          3713
_reflns_number_total             5372
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja990449w_3.cif
_cod_data_source_block           VG9828
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C33 H44 N3 O0.50 Cl2 Co'
_cod_database_code               4116543