Iminopyridine Complexes of 3d Metals for Ethylene Polymerization: Comparative Structural Studies and Ligand Size Controlled Chain Termination
Kaul, Franz A. R.; Puchta, Gerd T.; Frey, Guido D.; Herdtweck, Eberhardt; Herrmann, Wolfgang A.; Organometallics 26 (2007) 988–; doi:10.1021/om060857q

data_4072593
_publ_section_title
;
 Iminopyridine Complexes of 3d Metals for Ethylene Polymerization:&#x00A0;
 Comparative Structural Studies and Ligand Size Controlled Chain
 Termination
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              988
_journal_paper_doi               10.1021/om060857q
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C21 H26 Cl2 Co N2 O, C H2 Cl2'
_chemical_formula_sum            'C22 H28 Cl4 Co N2 O'
_chemical_formula_weight         537.19
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 101.004(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8222(1)
_cell_length_b                   15.2586(2)
_cell_length_c                   19.5824(2)
_cell_measurement_reflns_used    55692
_cell_measurement_temperature    153(1)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      1.70
_cell_volume                     2587.61(5)
_computing_cell_refinement       'DENZO (Nonius, 1998b)'
_computing_data_collection       'Kappa-CCD Control Software (Nonius, 1998a)'
_computing_data_reduction        'DENZO (Nonius, 1998b)'
_computing_molecular_graphics    'PLATON (Spek, 2006)'
_computing_publication_material  'PLATON (Spek, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      153(1)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Nonius \k-CCD diffractometer'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9292
_diffrn_reflns_reduction_process
;
 with the Kappa CCD software Scale-Pack 
;
_diffrn_reflns_theta_full        25.36
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_exptl_absorpt_correction_T_max  1.092
_exptl_absorpt_correction_T_min  1.010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Denzo-SNM; Scale-Pack
;
_exptl_crystal_colour            ' green '
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       ' needle '
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_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0246
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+1.7997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                4450
_reflns_number_total             4744
_reflns_observed_criterion       >2sigma(i)
_cod_data_source_file            om060857qsi20060919_050032.cif
_cod_data_source_block           KAUE-4062-153
_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.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4072593