Dinuclear Zinc Complexes Based on Parallel β-Diiminato Binding Sites: Syntheses, Structures, and Properties as CO2/Epoxide Copolymerization Catalysts
Pilz, Maurice Frederic; Limberg, Christian; Lazarov, Boyan B.; Hultzsch, Kai C.; Ziemer, Burkhard; Organometallics 26 (2007) 3668–; doi:10.1021/om070221e

data_4073290
_publ_section_title
;
 Dinuclear Zinc Complexes Based on Parallel \b-Diiminato Binding
 Sites:&#x00A0; Syntheses, Structures, and Properties as CO2/Epoxide
 Copolymerization Catalysts
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3668
_journal_paper_doi               10.1021/om070221e
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C53 H46 F8 N4 O, C H Cl3'
_chemical_formula_sum            'C54 H47 Cl3 F8 N4 O'
_chemical_formula_weight         1026.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.073(5)
_cell_length_b                   16.716(5)
_cell_length_c                   18.411(7)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      4.0
_cell_volume                     4947(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1594
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61574
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.8813
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5405
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.1134
_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^+12.2288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2277
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                4449
_reflns_number_total             5405
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om070221e-file003.cif
_cod_data_source_block           d:\x-data\pilz40
_cod_database_code               4073290