Bimetallic Ethylene Tetramerization Catalysts Derived from Chiral DPPDME Ligands: Syntheses, Structural Characterizations, and Catalytic Performance of [(DPPDME)CrCl3]2(DPPDME =S,S- andR,R-chiraphos andmeso-achiraphos)
Kim, Sung-Kwan; Kim, Tae-Jin; Chung, Jae-Ho; Hahn, Tak-Kyu; Chae, Sung-Soek; Lee, Ho-Seong; Cheong, Minserk; Kang, Sang Ook; Organometallics 29 (2010) 5805–; doi:10.1021/om100400b

data_4066331
_publ_section_title
;
 Bimetallic Ethylene Tetramerization Catalysts Derived from Chiral DPPDME
 Ligands: Syntheses, Structural Characterizations, and Catalytic
 Performance of [(DPPDME)CrCl3]2(DPPDME =S,S- andR,R-chiraphos
 andmeso-achiraphos)
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5805
_journal_paper_doi               10.1021/om100400b
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C56 H56 Cl6 Cr2 P4'
_chemical_formula_weight         1169.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           178
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.0901(6)
_cell_length_b                   11.0901(6)
_cell_length_c                   87.205(9)
_cell_measurement_temperature    233(2)
_cell_volume                     9288.4(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.2076
_diffrn_reflns_av_sigmaI/netI    0.1226
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       115
_diffrn_reflns_limit_l_min       -102
_diffrn_reflns_number            67749
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.9427
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3612
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.452
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.541
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(7)
_refine_ls_extinction_coef       0.029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         7707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.1149
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.2947
_reflns_number_gt                4701
_reflns_number_total             7707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100400b_si_003.cif
_cod_data_source_block           complex_10
_cod_database_code               4066331