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_4072592
_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 Fe N2 O, C H2 Cl2'
_chemical_formula_sum            'C22 H28 Cl4 Fe N2 O'
_chemical_formula_weight         534.11
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           14
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_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_volume                     2591.6(4)
_computing_cell_refinement       'IPDS (STOE, 1997)'
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_computing_data_reduction        'IPDS (STOE, 1997)'
_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      173(1)
_diffrn_detector                 'imaging plate'
_diffrn_detector_area_resol_mean 67
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_diffrn_measured_fraction_theta_max 0.458
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  'IPDS (STOE&CIE)'
_diffrn_measurement_method       'phi-rotation '
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -23
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_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.9703
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 none
;
_exptl_crystal_colour            ' purple '
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_exptl_crystal_density_meas      ?
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_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[s^2^(Fo^2^)+( 0.0958P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                1450
_reflns_number_total             2234
_reflns_observed_criterion       >2sigma(i)
_cod_data_source_file            om060857qsi20060919_050018.cif
_cod_data_source_block           KAUC-3083-173
_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 

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               4072592