Ethylene Trimerization with Cr−PNP and Cr−SNS Complexes: Effect of Ligand Structure, Metal Oxidation State, and Role of Activator on Catalysis
McGuinness, David S.; Brown, David B.; Tooze, Robert P.; Hess, Fiona M.; Dixon, John T.; Slawin, Alexandra M. Z.; Organometallics 25 (2006) 3605–; doi:10.1021/om0601091

data_4075193
_publ_section_title
;
 Ethylene Trimerization with Cr&#x2212;PNP and Cr&#x2212;SNS
 Complexes:&#x00A0; Effect of Ligand Structure, Metal Oxidation State, and
 Role of Activator on Catalysis
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3605
_journal_paper_doi               10.1021/om0601091
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C24 H52 Cl2 Cr2 N2 S4'
_chemical_formula_weight         671.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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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                88.901(5)
_cell_angle_beta                 70.838(5)
_cell_angle_gamma                68.979(5)
_cell_formula_units_Z            1
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_cell_length_b                   9.907(3)
_cell_length_c                   11.420(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      12
_cell_volume                     821.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      125(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0599
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5276
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.4216
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             356
_exptl_crystal_size_max          .13
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.395
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_refine_ls_extinction_coef       0.0060(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_parameters     155
_refine_ls_number_reflns         2925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                2108
_reflns_number_total             2925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0601091si20060203_060133.cif
_cod_data_source_block           sasol24
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        822.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075193