Comparative Study of the Coordination Chemistry and Lactide Polymerization of Alkoxide and Amide Complexes of Zinc and Magnesium with a β-Diiminato Ligand Bearing Ether Substituents
Malcolm H. Chisholm; Judith C. Gallucci; Khamphee Phomphrai; Inorganic Chemistry 44 (2005) 8004–8010; doi:10.1021/ic048363d

data_4309809
_publ_contact_author_name        'Malcolm H. Chisholm'
_publ_section_title
;
Comparative Study of the Coordination Chemistry and Lactide Polymerization
of Alkoxide and Amide Complexes of Zinc and Magnesium with a \b-Diiminato
Ligand Bearing Ether Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8004
_journal_page_last               8010
_journal_paper_doi               10.1021/ic048363d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C46 H60 Mg2 N4 O6'
_chemical_formula_sum            'C46 H60 Mg2 N4 O6'
_chemical_formula_weight         813.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 109.44(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.219(1)
_cell_length_b                   19.481(3)
_cell_length_c                   11.319(1)
_cell_measurement_temperature    200(2)
_cell_volume                     2332.8(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.046
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34894
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+1.0001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1457
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                2904
_reflns_number_total             4118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048363dsi20041207_013531_3.cif
_cod_data_source_block           Chisholm_1115
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4309809