Zinc and Aluminum Complexes Supported by Quinoline-Based N,N,N-Chelate Ligands: Synthesis, Characterization, and Catalysis in the Ring-Opening Polymerization of ε-Caprolactone andrac-Lactide
Ma, Wen-An; Wang, Zhong-Xia; Organometallics 30 (2011) 4364–; doi:10.1021/om200423g

data_4064915
_publ_section_title
;
 Zinc and Aluminum Complexes Supported by Quinoline-Based N,N,N-Chelate
 Ligands: Synthesis, Characterization, and Catalysis in the Ring-Opening
 Polymerization of \e-Caprolactone andrac-Lactide
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4364
_journal_paper_doi               10.1021/om200423g
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C29 H26 N3 P Zn'
_chemical_formula_weight         512.87
_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                85.789(4)
_cell_angle_beta                 68.959(4)
_cell_angle_gamma                73.559(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1130(4)
_cell_length_b                   11.3801(5)
_cell_length_c                   13.7665(6)
_cell_measurement_reflns_used    7228
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      69.5214
_cell_measurement_theta_min      4.0448
_cell_volume                     1417.54(12)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  ?SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Gemini S Ultra, Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11836
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         4.05
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.6213
_exptl_absorpt_correction_T_min  0.5593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_platon_squeeze_details
;
;
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.438
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+1.9600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                4244
_reflns_number_total             5122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200423g_si_001.cif
_cod_data_source_block           2
_cod_original_cell_volume        1417.54(10)
_cod_database_code               4064915