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_4066330
_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_moiety         'C56 H56 Cl6 Cr2 P4'
_chemical_formula_sum            'C56 H56 Cl6 Cr2 P4'
_chemical_formula_weight         1169.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 99.860(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.171(4)
_cell_length_b                   19.068(7)
_cell_length_c                   30.599(11)
_cell_measurement_reflns_used    4979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.672
_cell_measurement_theta_min      2.241
_cell_volume                     6422(4)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       \w-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  0.1006
_diffrn_reflns_av_sigmaI/netI    0.1498
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            43753
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         0.68
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.9629
_exptl_absorpt_correction_T_min  0.8131
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       0.00115(11)
_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   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         16090
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                8476
_reflns_number_total             16090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100400b_si_003.cif
_cod_data_source_block           complex_9
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4066330