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_4315170
_publ_contact_author
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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
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_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
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 Hybrid Scorpionate/Cyclopentadienyl Magnesium and Zinc Complexes:
 Synthesis, Coordination Chemistry, and Ring-Opening Polymerization
 Studies on Cyclic Esters
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_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_sum            'C40 H46 Mg N4'
_chemical_formula_weight         607.12
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.141(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1521(13)
_cell_length_b                   21.851(3)
_cell_length_c                   17.090(2)
_cell_measurement_temperature    180(2)
_cell_volume                     3404.0(8)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11188
_diffrn_reflns_theta_full        19.60
_diffrn_reflns_theta_max         19.60
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.103166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.68
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.165
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+2.2262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                2089
_reflns_number_total             2936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902399r_si_001_2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3403.9(8)
_cod_database_code               4315170