Bimetallic fluorine-substituted anilido-aldimine zinc complexes for CO2/(cyclohexene oxide) copolymerization.
Bok, Taekki; Yun, Hoseop; Lee, Bun Yeoul; Inorganic chemistry 45 (2006) 4228–4237; doi:10.1021/ic060060r

data_4350220
_publ_section_title
;
 Bimetallic fluorine-substituted anilido-aldimine zinc complexes for
 CO2/(cyclohexene oxide) copolymerization.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4228
_journal_page_last               4237
_journal_paper_doi               10.1021/ic060060r
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C66 H72 F8 N4 O5 S2 Zn2'
_chemical_formula_weight         1348.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           momoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.955(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.983(4)
_cell_length_b                   21.099(6)
_cell_length_c                   28.304(10)
_cell_measurement_temperature    150(1)
_cell_volume                     6439(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1835
_diffrn_reflns_av_sigmaI/netI    0.1804
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            50137
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_type   'empirical absorption correction'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_refine_diff_density_max         0.966
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         13769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2036
_refine_ls_R_factor_gt           0.1041
_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^)+(0.1114P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2742
_reflns_number_gt                6075
_reflns_number_total             13769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060060rsi20060111_100816.cif
_cod_data_source_block           l
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4350220