Ethylene Trimerization Catalysts Based on Chromium Complexes with a Nitrogen-Bridged Diphosphine Ligand Havingortho-Methoxyaryl orortho-Thiomethoxy Substituents: Well-Defined Catalyst Precursors and Investigations of the Mechanism
Schofer, Susan J.; Day, Michael W.; Henling, Lawrence M.; Labinger, Jay A.; Bercaw, John E.; Organometallics 25 (2006) 2743–; doi:10.1021/om0506062

data_4074609
_publ_section_title
;
 Ethylene Trimerization Catalysts Based on Chromium Complexes with a
 Nitrogen-Bridged Diphosphine Ligand Havingortho-Methoxyaryl
 orortho-Thiomethoxy Substituents:&#x00A0; Well-Defined Catalyst
 Precursors and Investigations of the Mechanism
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2743
_journal_paper_doi               10.1021/om0506062
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C44 H43.5 Cl Cr N O4 P2'
_chemical_formula_weight         799.69
_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-97
_cell_angle_alpha                93.9640(10)
_cell_angle_beta                 92.9940(10)
_cell_angle_gamma                115.0850(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5083(6)
_cell_length_b                   11.2424(7)
_cell_length_c                   18.3603(10)
_cell_measurement_reflns_used    11713
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      32.17
_cell_measurement_theta_min      2.19
_cell_volume                     1951.8(2)
_computing_cell_refinement       'Bruker SAINT v6.45'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT v6.45'
_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      98(2)
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 5 \f settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32181
_diffrn_reflns_theta_full        32.75
_diffrn_reflns_theta_max         32.75
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.8556
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dichroic Green/brown'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin hexagon'
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_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                7848
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_cod_data_source_file            om0506062si20050719_025941.cif
_cod_data_source_block           sjs15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' 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:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44 H43.50 Cl Cr N O4 P2'
_cod_database_code               4074609