Asymmetric Alternating Copolymerization of Cyclohexene Oxide and CO2 with Dimeric Zinc Complexes
Koji Nakano; Kyoko Nozaki; Tamejiro Hiyama; Journal of the American Chemical Society 125 (2003) 5501–5510; doi:10.1021/ja028666b

data_4113693
_publ_contact_author             'Kyoko Nozaki'
_publ_contact_author_email       nozaki@chembio.t.u-tokyo.ac.jp
_publ_contact_author_fax         +81-3-5841-7261
_publ_contact_author_phone       +81-3-5841-72631
_publ_section_title
;
 Asymmetric Alternating Copolymerization of Cyclohexene Oxide and CO2 with
 Dimeric Zinc Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5501
_journal_page_last               5510
_journal_paper_doi               10.1021/ja028666b
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C49 H50 F12 N2 O2 Zn2'
_chemical_formula_weight         1057.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5089(16)
_cell_length_b                   14.6962(16)
_cell_length_c                   22.214(3)
_cell_measurement_reflns_used    2980
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.002
_cell_measurement_theta_min      2.2985
_cell_volume                     4736.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      130(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '0.3 deg. omega and phi scans'
_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  0.0988
_diffrn_reflns_av_sigmaI/netI    0.2527
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37630
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  306
_diffrn_standards_number         93
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.7336
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(13)
_refine_ls_extinction_coef       0.00000(9)
_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   0.632
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         13358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.632
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          11.118
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                5601
_reflns_number_total             13358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja028666bsi20030204_074726_2.cif
_cod_data_source_block           2e
_cod_original_cell_volume        4736.6(9)
_cod_database_code               4113693