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_4073292
_publ_section_title
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 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_sum            'C65 H78 N4 O Zn2'
_chemical_formula_weight         1062.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.129(19)
_cell_angle_beta                 93.16(2)
_cell_angle_gamma                99.35(2)
_cell_formula_units_Z            4
_cell_length_a                   16.806(3)
_cell_length_b                   17.110(3)
_cell_length_c                   20.756(3)
_cell_measurement_temperature    180(2)
_cell_volume                     5732.9(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38787
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.7195
_exptl_absorpt_correction_T_min  0.6573
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.00085(10)
_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   0.850
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1334
_refine_ls_number_reflns         19517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                12322
_reflns_number_total             19517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070221e-file003.cif
_cod_data_source_block           d:\x-data\pilz43a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5733.0(17)
_cod_database_code               4073292