Bimetallic Anilido-Aldimine Zinc Complexes for Epoxide/CO2 Copolymerization
Bun Yeoul Lee; Heon Yong Kwon; Su Yeon Lee; Sung Jae Na; Song-i Han; Hoseop Yun; Hyosun Lee; Young-Whan Park; Journal of the American Chemical Society 127 (2005) 3031–3037; doi:10.1021/ja0435135

data_4111482
_publ_section_title
;
 Bimetallic Anilido-Aldimine Zinc Complexes for Epoxide/CO2
 Copolymerization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3031
_journal_page_last               3037
_journal_paper_doi               10.1021/ja0435135
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C68 H83 N4 O4.5 S2 Zn2'
_chemical_formula_weight         1223.34
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 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                 118.4620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.4623(10)
_cell_length_b                   12.9181(3)
_cell_length_c                   24.3219(10)
_cell_measurement_temperature    293(2)
_cell_volume                     6756.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65938
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.012
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         15472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          8.347
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1341P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2316
_reflns_number_gt                8743
_reflns_number_total             15472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0435135si20041104_113906.cif
_cod_data_source_block           34
_cod_database_code               4111482