Studies on Multinuclear Magnesium tert-Butyl Heteroscorpionates: Synthesis, Coordination Ability, and Heteroselective Ring-Opening Polymerization of rac-Lactide
Garcés, Andrés; Sánchez-Barba, Luis F.; Fernández-Baeza, Juan; Otero, Antonio; Lara-Sánchez, Agustín; Rodríguez, Ana M.; Organometallics 36 (2017) 884–; doi:10.1021/acs.organomet.6b00934

data_4087016
_publ_section_title
;
 Studies on Multinuclear Magnesium tert-Butyl Heteroscorpionates:
 Synthesis, Coordination Ability, and Heteroselective Ring-Opening
 Polymerization of rac-Lactide
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              884
_journal_paper_doi               10.1021/acs.organomet.6b00934
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C42 H80 Mg3 N6 O3'
_chemical_formula_sum            'C42 H80 Mg3 N6 O3'
_chemical_formula_weight         790.05
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 110.375(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    180(2)
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_cell_measurement_theta_min      2.580
_cell_volume                     4888.2(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD X8 APEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0611
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_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_min         2.160
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_description       prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.110
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_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         9969
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0902P)^2^+3.6888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1832
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_reflns_number_gt                6568
_reflns_number_total             9969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00934_si_002.cif
_cod_data_source_block           14
_cod_depositor_comments
'Adding full bibliography for 4087009--4087016.cif.'
_cod_database_code               4087016
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.989
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_shelx_hkl_checksum              55377