Experimental and Computational Investigation of the Mechanism of Carbon Dioxide/Cyclohexene Oxide Copolymerization Using a Dizinc Catalyst
Buchard, Antoine; Jutz, Fabian; Kember, Michael R.; White, Andrew J. P.; Rzepa, Henry S.; Williams, Charlotte K.; Macromolecules 45 (2012) 6781–; doi:10.1021/ma300803b

data_1508547
_publ_section_title
;
 Experimental and Computational Investigation of the Mechanism of Carbon
 Dioxide/Cyclohexene Oxide Copolymerization Using a Dizinc Catalyst
;
_journal_issue                   17
_journal_name_full               Macromolecules
_journal_page_first              6781
_journal_paper_doi               10.1021/ma300803b
_journal_volume                  45
_journal_year                    2012
_chemical_formula_moiety         'C54 H78 N4 O7 Zn2, C H Cl3'
_chemical_formula_sum            'C55 H79 Cl3 N4 O7 Zn2'
_chemical_formula_weight         1145.31
_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                76.412(2)
_cell_angle_beta                 85.719(2)
_cell_angle_gamma                65.550(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1893(3)
_cell_length_b                   13.8705(4)
_cell_length_c                   17.9020(5)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.5036
_cell_measurement_theta_min      2.8512
_cell_volume                     2896.94(15)
_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
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23957
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         13352
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+2.1662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                10638
_reflns_number_total             13352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma300803b_si_004.cif
_cod_data_source_block           2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508547