Well-Defined Alkyl Heteroscorpionate Magnesium Complexes as Excellent Initiators for the ROP of Cyclic Esters
Sánchez-Barba, Luis F.; Garcés, Andrés; Fajardo, Mariano; Alonso-Moreno, Carlos; Fernández-Baeza, Juan; Otero, Antonio; Antiñolo, Antonio; Tejeda, Juan; Lara-Sánchez, Agustín; López-Solera, María I.; Organometallics 26 (2007) 6403–; doi:10.1021/om7007327

data_4073929
_publ_section_title
;
 Well-Defined Alkyl Heteroscorpionate Magnesium Complexes as Excellent
 Initiators for the ROP of Cyclic Esters
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6403
_journal_paper_doi               10.1021/om7007327
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C40 H60 Cl14 D4 Mg N12'
_chemical_formula_weight         1237.64
_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                 95.953(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.453(3)
_cell_length_b                   14.319(3)
_cell_length_c                   17.840(4)
_cell_measurement_temperature    180(2)
_cell_volume                     2909.9(12)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6084
_diffrn_reflns_theta_full        16.52
_diffrn_reflns_theta_max         16.52
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0002(15)
_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   0.741
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         1549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.741
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          3.563
_refine_ls_shift/su_mean         0.673
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1723P)^2^+15.5392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                1168
_reflns_number_total             1549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7007327-file001.cif
_cod_data_source_block           compound_9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2910.0(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C40 D4 H60 Cl14 Mg N12'
_cod_database_code               4073929