Zinc Complexes Supported by Maltolato Ligands: Synthesis, Structure, Solution Behavior, and Application in Ring-Opening Polymerization of Lactides
Petrus, Rafał; Sobota, Piotr; Organometallics 31 (2012) 4755–; doi:10.1021/om300321h

data_4078684
_publ_section_title
;
 Zinc Complexes Supported by Maltolato Ligands: Synthesis, Structure,
 Solution Behavior, and Application in Ring-Opening Polymerization of
 Lactides
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              4755
_journal_paper_doi               10.1021/om300321h
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C32 H40 O14 Zn4, C7 H8'
_chemical_formula_sum            'C39 H48 O14 Zn4'
_chemical_formula_weight         1002.33
_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                97.45(2)
_cell_angle_beta                 102.25(2)
_cell_angle_gamma                105.67(2)
_cell_formula_units_Z            1
_cell_length_a                   8.536(2)
_cell_length_b                   10.173(2)
_cell_length_c                   12.628(3)
_cell_measurement_reflns_used    11216
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.8220
_cell_measurement_theta_min      2.9567
_cell_volume                     1011.2(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'KUMA KM4 CCD \k-geometry diffractometer'
_diffrn_measurement_method       \w
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20071
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         36.93
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         8752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                6317
_reflns_number_total             8752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300321h_si_002.cif
_cod_data_source_block           compound_4
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4078684