Trinuclear and Tetranuclear Magnesium Alkoxide Clusters as Highly Active Initiators for Ring-Opening Polymerization of l-Lactide.
Gao, Yuan; Dai, Zhongran; Zhang, Jinjin; Ma, Xinxian; Tang, Ning; Wu, Jincai; Inorganic chemistry 53 (2014) 716–726; doi:10.1021/ic401459a

data_4337165
_publ_section_title
;
 Trinuclear and Tetranuclear Magnesium Alkoxide Clusters as Highly Active
 Initiators for Ring-Opening Polymerization of l-Lactide.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              716
_journal_page_last               726
_journal_paper_doi               10.1021/ic401459a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C42 H76 Mg4 O14 C4 O'
_chemical_formula_sum            'C23 H38 Mg2 O7.5'
_chemical_formula_weight         483.15
_chemical_name_systematic
;
 ?
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                109.035(13)
_cell_angle_beta                 104.169(12)
_cell_angle_gamma                105.590(14)
_cell_formula_units_Z            2
_cell_length_a                   10.4677(16)
_cell_length_b                   10.9528(18)
_cell_length_c                   13.4461(17)
_cell_measurement_reflns_used    4229
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      27.5170
_cell_measurement_theta_min      3.4330
_cell_volume                     1306.8(4)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9790
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.565
_diffrn_reflns_theta_min         3.005
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2300
_exptl_crystal_size_min          0.2100
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5892
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0709P)^2^+1.1474P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4512
_reflns_number_total             5892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic401459a_si_001.cif
_cod_data_source_block           gaoyuan0506_1
_cod_original_formula_sum        'C23 H38 Mg2 O7.50'
_cod_database_code               4337165