Different mechanisms at different temperatures for the ring-opening polymerization of lactide catalyzed by binuclear magnesium and zinc alkoxides.
Sun, Yangyang; Cui, Yaqin; Xiong, Jiao; Dai, Zhongran; Tang, Ning; Wu, Jincai; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16383–16391; doi:10.1039/c5dt01784j

data_7036167
_publ_section_title
;
 Different mechanisms at different temperatures for the ring-opening
 polymerization of lactide catalyzed by binuclear magnesium and zinc
 alkoxides.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16383
_journal_page_last               16391
_journal_paper_doi               10.1039/c5dt01784j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C54 H82 Mg2 N4 O5, C7 H8'
_chemical_formula_sum            'C61 H90 Mg2 N4 O5'
_chemical_formula_weight         1007.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-26
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_audit_update_record
;
2015-01-26 deposited with the CCDC.
2015-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.569(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7376(4)
_cell_length_b                   20.2012(6)
_cell_length_c                   17.7913(4)
_cell_measurement_reflns_used    12747
_cell_measurement_temperature    293
_cell_measurement_theta_max      70.7840
_cell_measurement_theta_min      4.3620
_cell_volume                     5976.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9320
_diffrn_measured_fraction_theta_max 0.9878
_diffrn_measurement_details
;
  1 omega  -23.00    2.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 17

  2 omega   40.00   70.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 20

  3 omega  -79.00  -35.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -60.0000 29

  4 omega  -76.00  -34.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   90.0000 28

  5 omega  -69.00  -42.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -150.0000 18

  6 omega    6.00   31.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000   90.0000 17

  7 omega   26.00  105.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000  -90.0000 53

  8 omega  -14.00   59.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -77.0000  120.0000 49

  9 omega   13.00   82.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -64.0000 -102.9337 46

 10 omega   27.00  126.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   30.0000 66

 11 omega   40.00   85.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -90.0000 30

 12 omega   60.00  114.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -180.0000 36

 13 omega   46.00  100.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -90.0000 36

 14 omega   44.00   87.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  120.0000 29

 15 omega   52.00   77.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000   30.0000 17

 16 omega   45.00   72.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000   90.0000 18

 17 omega   42.00   93.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000  -30.0000 34

 18 omega   68.00   93.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -150.0000 17

 19 omega  121.00  151.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -180.0000 20

 20 omega   81.00  108.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -180.0000 18

 21 omega   80.00  123.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000  -60.0000 29

 22 omega  107.00  135.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000    0.0000 -180.0000 19

 23 omega   93.00  141.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -70.0000  152.2408 32

 24 omega   43.00   82.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -90.0000 26

 25 omega   87.00  123.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000 -120.0000 24

 26 omega   47.00   92.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000   90.0000 30

 27 omega   59.00   87.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000   90.0000 19

 28 omega   42.00   84.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000  120.0000 28

 29 omega   50.00   80.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  120.0000 20

 30 omega   60.00   85.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   90.0000 17

 31 omega  134.00  161.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000  -30.0000 18

 32 omega  123.00  150.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -120.0000 18

 33 omega   98.00  123.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000  -30.0000 17

 34 omega  112.00  173.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   86.0000 -138.0000 41

 35 omega   44.00   98.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 36

 36 omega   94.00  119.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000   60.0000 17

 37 omega  134.00  174.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000   60.0000 27

 38 omega  112.00  139.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   90.0000 18

 39 omega   78.00  138.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000  -60.0000 40

 40 omega   47.00   87.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -60.0000 27
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0091548000
_diffrn_orient_matrix_UB_12      -0.0652546000
_diffrn_orient_matrix_UB_13      0.0449461000
_diffrn_orient_matrix_UB_21      -0.0710548000
_diffrn_orient_matrix_UB_22      0.0198026000
_diffrn_orient_matrix_UB_23      0.0431447000
_diffrn_orient_matrix_UB_31      -0.0587928000
_diffrn_orient_matrix_UB_32      -0.0341127000
_diffrn_orient_matrix_UB_33      -0.0609484000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36966
_diffrn_reflns_theta_full        70.89
_diffrn_reflns_theta_max         70.89
_diffrn_reflns_theta_min         3.32
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         11381
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+3.5054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1755
_reflns_number_gt                9808
_reflns_number_total             11381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01784j2.cif
_cod_data_source_block           hdsb_mg
_cod_depositor_comments
'Adding full bibliography for 7036166--7036168.cif.'
_cod_database_code               7036167
_reflns_odcompleteness_completeness 93.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C21(H21)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C53(H53A,H53B), C10(H10A,H10B), C12(H12A,H12B), C9(H9A,H9B),
 C8(H8A,H8B), C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C20(H20), C27(H27), C5(H5), C25(H25), C7(H7), C14(H14),
 C60(H60), C58(H58), C59(H59), C57(H57), C56(H56)
3.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C45(H45A,H45B,H45C), C37(H37A,H37B,H37C), C29(H29A,H29B,
 H29C), C38(H38A,H38B,H38C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C30(H30A,H30B,H30C), C51(H51A,H51B,H51C), C49(H49A,H49B,H49C), C31(H31A,H31B,
 H31C), C50(H50A,H50B,H50C), C35(H35A,H35B,H35C), C54(H54A,H54B,H54C), C42(H42A,
 H42B,H42C), C61(H61A,H61B,H61C)
;
_olex2_submission_special_instructions 'No special instructions were received'