Ethyl 2-hydroxy-2-methylpropanoate derivatives of magnesium and zinc. The effect of chelation on the homo- and copolymerization of lactide and ε-caprolactone.
Balasanthiran, Vagulejan; Chisholm, Malcolm H.; Choojun, Kittisak; Durr, Christopher B.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2781–2788; doi:10.1039/c3dt52553h

data_7028474
_publ_section_title
;
 Ethyl 2-hydroxy-2-methylpropanoate derivatives of magnesium and zinc. The
 effect of chelation on the homo- and copolymerization of lactide and
 \e-caprolactone.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2781
_journal_page_last               2788
_journal_paper_doi               10.1039/c3dt52553h
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H62 Mg1 N4 O3, C4 H10 O'
_chemical_formula_sum            'C46 H72 Mg N4 O4'
_chemical_formula_weight         769.38
_chemical_name_common            'Chisholm 1955'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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
_cell_angle_alpha                90
_cell_angle_beta                 113.8470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5272(4)
_cell_length_b                   15.8378(4)
_cell_length_c                   18.0904(3)
_cell_measurement_reflns_used    10913
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_measurement_wavelength     0.71073
_cell_volume                     4593.04(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0365815
_diffrn_orient_matrix_UB_12      -0.014037
_diffrn_orient_matrix_UB_13      0.0287342
_diffrn_orient_matrix_UB_21      0.0302341
_diffrn_orient_matrix_UB_22      0.0425341
_diffrn_orient_matrix_UB_23      0.0426642
_diffrn_orient_matrix_UB_31      -0.0404518
_diffrn_orient_matrix_UB_32      0.0444845
_diffrn_orient_matrix_UB_33      -0.0317266
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18839
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.78
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.24
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         10545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.8552P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                7369
_reflns_number_total             10545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt52553h.txt
_cod_data_source_block           cbd048
_cod_database_code               7028474