Highly Selective Chromium(III) Ethylene Trimerization Catalysts with [NON] and [NSN] Heteroscorpionate Ligands
Zhang, Jun; Braunstein, Pierre; Hor, T. S. Andy; Organometallics 27 (2008) 4277–; doi:10.1021/om8005239

data_4072018
_publ_section_title
;
 Highly Selective Chromium(III) Ethylene Trimerization Catalysts with
 [NON] and [NSN] Heteroscorpionate Ligands
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4277
_journal_paper_doi               10.1021/om8005239
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C13 H20 Cl3 Cr N4 S'
_chemical_formula_weight         422.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_b                   12.9405(19)
_cell_length_c                   14.769(2)
_cell_measurement_reflns_used    4106
_cell_measurement_temperature    223(2)
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_cell_measurement_theta_min      2.60
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_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -14
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_exptl_absorpt_correction_T_max  0.8286
_exptl_absorpt_correction_T_min  0.7665
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       Block
_exptl_crystal_F_000             868
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.1980P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            om8005239_si_001.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 'Empirical'
changed to 'empirical' 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 'not measured' 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_cell_volume        1764.7(4)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4072018