Cooperative rare earth metal–zinc based heterometallic catalysts for copolymerization of CO2and cyclohexene oxide
Qin, Jie; Xu, Bin; Zhang, Yong; Yuan, Dan; Yao, Yingming; Green Chem. 18 (2016) 4270–; doi:10.1039/C6GC00511J

data_7225275
_publ_section_title
;
 Cooperative rare earth metal--zinc based heterometallic catalysts for
 copolymerization of CO2and cyclohexene oxide
;
_journal_issue                   15
_journal_name_full               'Green Chem.'
_journal_page_first              4270
_journal_paper_doi               10.1039/C6GC00511J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C55 H81 N2 Nd O5'
_chemical_formula_sum            'C55 H81 N2 Nd O5'
_chemical_formula_weight         994.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
;
2015-11-04 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                98.661(3)
_cell_angle_beta                 107.060(2)
_cell_angle_gamma                112.680(3)
_cell_formula_units_Z            2
_cell_length_a                   13.610(3)
_cell_length_b                   15.446(3)
_cell_length_c                   15.506(3)
_cell_measurement_reflns_used    11727
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2743.8(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22391
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         10154
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0426P)^2^+3.9691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                8735
_reflns_number_total             10154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6gc00511j2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7225275--7225277.cif.'
_cod_original_cell_volume        2743.6(9)
_cod_database_code               7225275