Hybrid Scorpionate/Cyclopentadienyl Magnesium and Zinc Complexes: Synthesis, Coordination Chemistry, and Ring-Opening Polymerization Studies on Cyclic Esters
Andrés Garcés; Luis F. Sánchez-Barba; Carlos Alonso-Moreno; Mariano Fajardo; Juan Fernández-Baeza; Antonio Otero; Agustín Lara-Sánchez; Isabel López-Solera; Ana María Rodríguez; Inorganic Chemistry 49 (2010) 2859–2871; doi:10.1021/ic902399r

data_4315169
_publ_contact_author
;
Isabel L\'opez-Solera
Departamento de Qu\'imica In\'organica, Org\'anica y Bioqu\'imica
Facultad de Qu\'imicas
Universidad Castilla La Mancha
13071-Ciudad Real 
Spain
;
_publ_contact_author_email       Mabel.Lopez@uclm.es
_publ_contact_author_fax         '+34 926 295318'
_publ_contact_author_phone       '+34 926 295300 (ext:6282)'
_publ_section_title
;
 Hybrid Scorpionate/Cyclopentadienyl Magnesium and Zinc Complexes:
 Synthesis, Coordination Chemistry, and Ring-Opening Polymerization
 Studies on Cyclic Esters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2859
_journal_page_last               2871
_journal_paper_doi               10.1021/ic902399r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '(C33 H40 N4 Si Zn), 0.5(C7 H8)'
_chemical_formula_sum            'C36.5 H44 N4 Si Zn'
_chemical_formula_weight         632.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.791(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.715(6)
_cell_length_b                   26.117(16)
_cell_length_c                   14.081(9)
_cell_measurement_reflns_used    1054
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      15.652
_cell_measurement_theta_min      2.214
_cell_volume                     3454(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi 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  0.1170
_diffrn_reflns_av_sigmaI/netI    0.1221
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19976
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.9127
_exptl_absorpt_correction_T_min  0.8239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0033(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1152P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2462
_reflns_number_gt                2606
_reflns_number_total             6077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902399r_si_001_1.cif
_cod_data_source_block           10
_cod_original_formula_sum        'C36.50 H44 N4 Si Zn'
_cod_database_code               4315169