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_4082599
_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_moiety         'C31 H40 N4'
_chemical_formula_sum            'C31 H40 N4'
_chemical_formula_weight         468.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-06-10
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.700(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4025(3)
_cell_length_b                   12.5471(2)
_cell_length_c                   16.5371(3)
_cell_measurement_reflns_used    11410
_cell_measurement_temperature    149.7
_cell_measurement_theta_max      29.2259
_cell_measurement_theta_min      2.8813
_cell_volume                     2903.39(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      149.7
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   -2.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6522   37.0000  150.0000 57

  2 omega  -42.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4491  -37.0000  150.0000 86

  3 omega   38.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4491 -123.0000 -176.0000 37

  4 omega   36.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4491  179.0000 -180.0000 60

  5 omega  -90.00    8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6522  -37.0000   90.0000 98

  6 omega  -11.00   14.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4491   77.0000  -90.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0333922000
_diffrn_orient_matrix_UB_12      -0.0404432000
_diffrn_orient_matrix_UB_13      0.0169080000
_diffrn_orient_matrix_UB_21      0.0317482000
_diffrn_orient_matrix_UB_22      0.0391657000
_diffrn_orient_matrix_UB_23      0.0218200000
_diffrn_orient_matrix_UB_31      -0.0211133000
_diffrn_orient_matrix_UB_32      -0.0050173000
_diffrn_orient_matrix_UB_33      0.0344672000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17392
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0488P)^2^+1.3562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                4236
_reflns_number_total             5108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400977c_si_002.cif
_cod_data_source_block           compound5
_cod_original_cell_volume        2903.40(10)
_cod_database_code               4082599
_chemical_oxdiff_formula         'C12 H14 N2 Zn2'
_chemical_oxdiff_usercomment     '150 K, COLORLESS, BLOCK, .6 .55 .5'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32