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_4309808
_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         'C25 H39 Mg N3 O2 Si2'
_chemical_formula_sum            'C25 H39 Mg N3 O2 Si2'
_chemical_formula_weight         494.08
_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                 90.19(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.507(1)
_cell_length_b                   23.713(2)
_cell_length_c                   11.334(1)
_cell_measurement_temperature    200(2)
_cell_volume                     2823.9(4)
_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  0.039
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45638
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          -0.073
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+0.3638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1207
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                4635
_reflns_number_total             6475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048363dsi20041207_013531_2.cif
_cod_data_source_block           Chisholm_1096
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4309808