Di- and Tri-Zinc Catalysts for the Low-Pressure Copolymerization of CO2 and Cyclohexene Oxide
Michael R. Kember; Andrew J. P. White; Charlotte K. Williams; Inorganic Chemistry 48 (2009) 9535–9542; doi:10.1021/ic901109e

data_4303262
_publ_section_title
;
Di- and Tri-Zinc Catalysts for the Low-Pressure Copolymerization of CO2 and
Cyclohexene Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9535
_journal_page_last               9542
_journal_paper_doi               10.1021/ic901109e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C36 H54 N4 O12 Zn3, 2.25(C4 H8 O)'
_chemical_formula_sum            'C45 H72 N4 O14.25 Zn3'
_chemical_formula_weight         1093.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.361(2)
_cell_angle_beta                 89.007(2)
_cell_angle_gamma                61.549(2)
_cell_formula_units_Z            6
_cell_length_a                   20.2849(5)
_cell_length_b                   20.4982(4)
_cell_length_c                   23.6840(6)
_cell_measurement_reflns_used    14422
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.7114
_cell_measurement_theta_min      1.9641
_cell_volume                     8212.7(4)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41630
_diffrn_reflns_theta_full        58.00
_diffrn_reflns_theta_max         62.83
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3444
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
 Solvent handled using SQUEEZE which suggested 537 e/cell
 thf = C4H8O = 40e. 13.5thf = 540.
 Solvent assigned as 2.25 per complex (13.5 in cell)
;
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1551
_refine_ls_number_reflns         24994
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0773P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                16255
_reflns_number_total             24994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901109e_si_002_3.cif
_cod_data_source_block           '[L3Zn3(OAc)4]'
_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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4303262