New Insight into the Role of the Metal Oxidation State in Controlling the Selectivity of the Cr-(SNS) Ethylene Trimerization Catalyst
Temple, Claire N.; Gambarotta, Sandro; Korobkov, Ilia; Duchateau, Robbert; Organometallics 26 (2007) 4598–; doi:10.1021/om700452u

data_4073552
_publ_section_title
;
 New Insight into the Role of the Metal Oxidation State in Controlling the
 Selectivity of the Cr-(SNS) Ethylene Trimerization Catalyst
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4598
_journal_paper_doi               10.1021/om700452u
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C19.5 H29.75 Cl3 Cr N1.25 S2'
_chemical_formula_weight         504.16
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           13
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_symmetry_space_group_name_Hall  '-P 2yac'
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_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                 90.276(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.081(7)
_cell_length_b                   9.809(3)
_cell_length_c                   22.623(7)
_cell_measurement_reflns_used    874
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.26
_cell_volume                     4900(3)
_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      203(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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
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_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26060
_diffrn_reflns_theta_full        21.73
_diffrn_reflns_theta_max         21.73
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.8295
_exptl_absorpt_correction_T_min  0.8295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.20
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_exptl_crystal_size_min          0.20
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_refine_ls_number_reflns         5645
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_refine_ls_R_factor_gt           0.0764
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1052P)^2^+36.0159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2172
_reflns_number_gt                4294
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700452u-file003.cif
_cod_data_source_block           sg3322
_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 'n/a' 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 

2026-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1008.33
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P2/n
_cod_original_formula_sum        'C39 H59.50 Cl6 Cr2 N2.50 S4'
_cod_database_code               4073552