Copolymerization of CO2and Cyclohexene Oxide: β-Diketiminate-Supported Zn(II)OMe and Zn(II)Et Complexes as Initiators
Rajendran, N. M.; Haleel, A.; Reddy, N. Dastagiri; Organometallics 33 (2014) 217–; doi:10.1021/om400977c

data_4082598
_publ_section_title
;
 Copolymerization of CO2and Cyclohexene Oxide: \b-Diketiminate-Supported
 Zn(II)OMe and Zn(II)Et Complexes as Initiators
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              217
_journal_paper_doi               10.1021/om400977c
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C28 H34 N4 O Zn'
_chemical_formula_weight         507.96
_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                113.640(5)
_cell_angle_beta                 98.647(5)
_cell_angle_gamma                104.575(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7460(9)
_cell_length_b                   12.9964(13)
_cell_length_c                   13.6586(14)
_cell_measurement_reflns_used    7629
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      2.54
_cell_volume                     1320.0(2)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35686
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.77
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.8698
_exptl_absorpt_correction_T_min  0.7959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Diamond
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0072(14)
_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   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         10537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.0739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                7677
_reflns_number_total             10537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400977c_si_002.cif
_cod_data_source_block           Compound3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082598