Ethylene Oligomerization with Cr−NHC Catalysts: Further Insights into the Extended Metallacycle Mechanism of Chain Growth
McGuinness, David S.; Suttil, James A.; Gardiner, Michael G.; Davies, Noel W.; Organometallics 27 (2008) 4238–; doi:10.1021/om800398e

data_4071804
_publ_section_title
;
 Ethylene Oligomerization with Cr&#x2212;NHC Catalysts: Further Insights
 into the Extended Metallacycle Mechanism of Chain Growth
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4238
_journal_paper_doi               10.1021/om800398e
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C13 H13 Cl3 Cr N5, 2(C H2 Cl2)'
_chemical_formula_sum            'C15 H17 Cl7 Cr N5'
_chemical_formula_weight         567.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 107.51(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.649(5)
_cell_length_b                   14.395(3)
_cell_length_c                   11.144(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      14.35
_cell_measurement_theta_min      9.92
_cell_volume                     2241.1(19)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
'X-SEED (Barbour, 2001) and ORTEPIII (Farrugia, 1997)'
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2093
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.03
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.8218
_exptl_absorpt_correction_T_min  0.7152
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+3.1025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                1714
_reflns_number_total             1983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800398e-file002.cif
_cod_data_source_block           c:258dsm2\analytical_correction
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4071804
_exptl_absorpt_correction_t_ave  0.7890
_diffrn_standards_decay_corr_max 1.069
_diffrn_standards_decay_corr_min 0.972