#------------------------------------------------------------------------------
#$Date: 2019-10-09 12:42:44 +0300 (Wed, 09 Oct 2019) $
#$Revision: 219203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/57/1505779.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1505779
loop_
_publ_author_name
'Chen, Hsuan-Ying'
'Tang, Hui-Yi'
'Lin, Chu-Chieh'
_publ_section_title
;
 Ring-Opening Polymerization of Lactides Initiated by Zinc Alkoxides
 Derived from NNO-Tridentate Ligands
;
_journal_coden_ASTM              MAMOBX
_journal_issue                   11
_journal_name_full               Macromolecules
_journal_page_first              3745
_journal_page_last               3752
_journal_paper_doi               10.1021/ma060471r
_journal_volume                  39
_journal_year                    2006
_chemical_formula_sum            'C22.33 H24.33 Cl N2 O2 Zn'
_chemical_formula_weight         453.59
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   22.6716(19)
_cell_length_b                   22.6716(19)
_cell_length_c                   21.944(3)
_cell_measurement_reflns_used    6879
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.963
_cell_measurement_theta_min      2.282
_cell_volume                     9768.1(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18438
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0918
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralleliped
_exptl_crystal_F_000             4236
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                3176
_reflns_number_total             4298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma060471rsi20060302_085835.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_original_cell_volume        9768.2(17)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               1505779
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.317571(18) 0.097987(17) 0.190794(16) 0.04312(18) Uani 1 1 d .
Cl1 Cl 0.0658(7) 0.0037(6) 0.4691(4) 0.363(7) Uani 0.50 1 d P
Cl2 Cl 0.0573(6) 0.0262(12) 0.0531(5) 0.376(8) Uani 0.50 1 d P
O1 O 0.21466(11) 0.04370(12) 0.19215(11) 0.0536(6) Uani 1 1 d .
O2 O 0.32061(11) 0.14331(11) 0.11051(9) 0.0469(5) Uani 1 1 d .
N1 N 0.41351(15) 0.09311(16) 0.16489(14) 0.0584(8) Uani 1 1 d .
N2 N 0.31322(14) 0.02642(14) 0.25174(13) 0.0512(7) Uani 1 1 d .
C1 C 0.4727(2) 0.1559(2) 0.1881(3) 0.0861(15) Uani 1 1 d .
H1A H 0.5138 0.1557 0.1780 0.129 Uiso 1 1 calc R
H1B H 0.4693 0.1579 0.2316 0.129 Uiso 1 1 calc R
H1C H 0.4736 0.1948 0.1699 0.129 Uiso 1 1 calc R
C2 C 0.4190(3) 0.0858(3) 0.0997(2) 0.0935(16) Uani 1 1 d .
H2A H 0.4597 0.0841 0.0913 0.140 Uiso 1 1 calc R
H2B H 0.4209 0.1240 0.0789 0.140 Uiso 1 1 calc R
H2C H 0.3801 0.0445 0.0859 0.140 Uiso 1 1 calc R
C3 C 0.40737(19) 0.03297(19) 0.19727(18) 0.0604(9) Uani 1 1 d .
H3A H 0.4521 0.0375 0.2014 0.073 Uiso 1 1 calc R
H3B H 0.3790 -0.0078 0.1737 0.073 Uiso 1 1 calc R
C4 C 0.37677(19) 0.0264(2) 0.25880(18) 0.0617(10) Uani 1 1 d .
H4A H 0.3685 -0.0156 0.2779 0.074 Uiso 1 1 calc R
H4B H 0.4077 0.0642 0.2844 0.074 Uiso 1 1 calc R
C5 C 0.26130(19) -0.01697(19) 0.28218(16) 0.0563(9) Uani 1 1 d .
H5A H 0.2682 -0.0450 0.3086 0.068 Uiso 1 1 calc R
C6 C 0.19385(17) -0.02689(17) 0.27989(16) 0.0525(8) Uani 1 1 d .
C7 C 0.1445(2) -0.0705(2) 0.32514(18) 0.0648(10) Uani 1 1 d .
C8 C 0.1596(3) -0.0994(3) 0.3751(3) 0.1051(19) Uani 1 1 d .
H8A H 0.2043 -0.0898 0.3801 0.126 Uiso 1 1 calc R
C9 C 0.1121(4) -0.1408(4) 0.4168(3) 0.133(2) Uani 1 1 d .
H9A H 0.1248 -0.1582 0.4494 0.159 Uiso 1 1 calc R
C10 C 0.0451(4) -0.1566(3) 0.4104(3) 0.122(2) Uani 1 1 d .
H10A H 0.0122 -0.1861 0.4378 0.146 Uiso 1 1 calc R
C11 C 0.0279(3) -0.1290(3) 0.3642(3) 0.0959(16) Uani 1 1 d .
H11A H -0.0170 -0.1387 0.3610 0.115 Uiso 1 1 calc R
C12 C 0.0762(2) -0.08525(19) 0.3202(2) 0.0702(11) Uani 1 1 d .
C13 C 0.0582(2) -0.0573(2) 0.2717(2) 0.0751(12) Uani 1 1 d .
H13A H 0.0132 -0.0674 0.2681 0.090 Uiso 1 1 calc R
C14 C 0.10429(19) -0.01613(19) 0.23007(19) 0.0638(10) Uani 1 1 d .
H14A H 0.0899 0.0007 0.1982 0.077 Uiso 1 1 calc R
C15 C 0.17448(17) 0.00251(16) 0.23325(15) 0.0478(8) Uani 1 1 d .
C16 C 0.2792(2) 0.10817(18) 0.06078(15) 0.0548(8) Uani 1 1 d .
H16A H 0.2320 0.0922 0.0714 0.066 Uiso 1 1 calc R
H16B H 0.2836 0.0685 0.0524 0.066 Uiso 1 1 calc R
C17 C 0.2967(2) 0.15104(19) 0.00410(14) 0.0568(9) Uani 1 1 d .
C18 C 0.2447(3) 0.1462(3) -0.0331(2) 0.0912(16) Uani 1 1 d .
H18A H 0.1995 0.1168 -0.0226 0.109 Uiso 1 1 calc R
C19 C 0.2595(5) 0.1843(4) -0.0852(3) 0.130(3) Uani 1 1 d .
H19A H 0.2241 0.1813 -0.1090 0.156 Uiso 1 1 calc R
C20 C 0.3246(6) 0.2263(4) -0.1027(2) 0.140(4) Uani 1 1 d .
H20A H 0.3340 0.2508 -0.1389 0.169 Uiso 1 1 calc R
C21 C 0.3773(4) 0.2324(3) -0.0664(3) 0.116(2) Uani 1 1 d .
H21A H 0.4223 0.2619 -0.0773 0.140 Uiso 1 1 calc R
C22 C 0.3622(3) 0.1940(2) -0.01314(18) 0.0742(12) Uani 1 1 d .
H22A H 0.3976 0.1979 0.0111 0.089 Uiso 1 1 calc R
C23 C 0.0000 0.0000 0.4280(10) 0.107(6) Uani 0.50 3 d SP
H23A H 0.0000 0.0000 0.3829 0.128 Uiso 0.50 3 d SP
C24 C 0.0000 0.0000 0.0000 0.54(7) Uani 1 6 d S
H24A H 0.0000 0.0000 -0.0438 0.645 Uiso 0.50 3 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Zn1 O1 107.79(9) 13 .
O2 Zn1 O2 82.15(9) 13 .
O1 Zn1 O2 93.31(9) . .
O2 Zn1 N2 117.40(10) 13 .
O1 Zn1 N2 85.70(10) . .
O2 Zn1 N2 159.78(10) . .
O2 Zn1 N1 108.66(10) 13 .
O1 Zn1 N1 143.54(11) . .
O2 Zn1 N1 90.94(10) . .
N2 Zn1 N1 78.32(10) . .
O2 Zn1 Zn1 41.62(6) 13 13
O1 Zn1 Zn1 103.84(7) . 13
O2 Zn1 Zn1 40.53(6) . 13
N2 Zn1 Zn1 158.61(8) . 13
N1 Zn1 Zn1 102.76(7) . 13
C23 Cl1 Cl1 92.8(7) . 11_556
C23 Cl1 Cl1 92.8(7) . 12_556
Cl1 Cl1 Cl1 78.5(7) 11_556 12_556
C24 Cl2 Cl2 53.0(3) . 3
C24 Cl2 Cl2 53.0(3) . 2
Cl2 Cl2 Cl2 60.000(2) 3 2
C15 O1 Zn1 129.3(2) . .
C16 O2 Zn1 130.5(2) . 13
C16 O2 Zn1 123.2(2) . .
Zn1 O2 Zn1 97.85(9) 13 .
C2 N1 C1 111.2(4) . .
C2 N1 C3 110.0(3) . .
C1 N1 C3 110.1(3) . .
C2 N1 Zn1 112.7(3) . .
C1 N1 Zn1 107.1(2) . .
C3 N1 Zn1 105.6(2) . .
C5 N2 C4 118.4(3) . .
C5 N2 Zn1 127.2(2) . .
C4 N2 Zn1 114.3(2) . .
N1 C3 C4 110.6(3) . .
N2 C4 C3 108.4(3) . .
N2 C5 C6 127.0(3) . .
C15 C6 C5 120.9(3) . .
C15 C6 C7 120.2(3) . .
C5 C6 C7 118.8(3) . .
C8 C7 C12 116.3(4) . .
C8 C7 C6 124.5(4) . .
C12 C7 C6 119.1(4) . .
C9 C8 C7 123.4(6) . .
C8 C9 C10 119.8(6) . .
C11 C10 C9 119.5(5) . .
C10 C11 C12 122.2(5) . .
C13 C12 C7 119.0(4) . .
C13 C12 C11 122.3(5) . .
C7 C12 C11 118.8(5) . .
C14 C13 C12 121.9(4) . .
C13 C14 C15 122.2(4) . .
O1 C15 C6 125.2(3) . .
O1 C15 C14 117.3(3) . .
C6 C15 C14 117.4(3) . .
O2 C16 C17 113.1(3) . .
C22 C17 C18 118.1(4) . .
C22 C17 C16 122.3(3) . .
C18 C17 C16 119.6(4) . .
C19 C18 C17 120.6(6) . .
C20 C19 C18 121.3(6) . .
C19 C20 C21 119.3(5) . .
C20 C21 C22 119.4(7) . .
C17 C22 C21 121.3(5) . .
Cl1 C23 Cl1 94.8(10) 2 3
Cl1 C23 Cl1 94.8(10) 2 .
Cl1 C23 Cl1 94.8(10) 3 .
Cl2 C24 Cl2 106.0(7) 11 .
Cl2 C24 Cl2 74.0(7) 11 10
Cl2 C24 Cl2 180.0(9) . 10
Cl2 C24 Cl2 180.0(9) 11 2
Cl2 C24 Cl2 74.0(7) . 2
Cl2 C24 Cl2 106.0(7) 10 2
Cl2 C24 Cl2 74.0(7) 11 12
Cl2 C24 Cl2 106.0(7) . 12
Cl2 C24 Cl2 74.0(7) 10 12
Cl2 C24 Cl2 106.0(7) 2 12
Cl2 C24 Cl2 106.0(7) 11 3
Cl2 C24 Cl2 74.0(7) . 3
Cl2 C24 Cl2 106.0(7) 10 3
Cl2 C24 Cl2 74.0(7) 2 3
Cl2 C24 Cl2 180(2) 12 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.979(2) 13
Zn1 O1 2.022(2) .
Zn1 O2 2.023(2) .
Zn1 N2 2.067(3) .
Zn1 N1 2.304(3) .
Zn1 Zn1 3.0174(7) 13
Cl1 C23 1.709(15) .
Cl1 Cl1 1.987(14) 11_556
Cl1 Cl1 1.987(14) 12_556
Cl2 C24 1.621(11) .
Cl2 Cl2 1.95(2) 3
Cl2 Cl2 1.95(2) 2
O1 C15 1.290(4) .
O2 C16 1.400(4) .
O2 Zn1 1.979(2) 13
N1 C2 1.452(5) .
N1 C1 1.475(5) .
N1 C3 1.481(4) .
N2 C5 1.281(4) .
N2 C4 1.449(4) .
C3 C4 1.491(5) .
C5 C6 1.431(5) .
C6 C15 1.406(5) .
C6 C7 1.453(5) .
C7 C8 1.404(6) .
C7 C12 1.416(6) .
C8 C9 1.367(7) .
C9 C10 1.381(9) .
C10 C11 1.348(8) .
C11 C12 1.425(6) .
C12 C13 1.398(6) .
C13 C14 1.351(6) .
C14 C15 1.430(5) .
C16 C17 1.504(5) .
C17 C22 1.360(6) .
C17 C18 1.393(5) .
C18 C19 1.369(9) .
C19 C20 1.352(11) .
C20 C21 1.384(12) .
C21 C22 1.393(6) .
C23 Cl1 1.709(15) 2
C23 Cl1 1.709(15) 3
C24 Cl2 1.621(11) 11
C24 Cl2 1.621(11) 10
C24 Cl2 1.621(11) 2
C24 Cl2 1.621(11) 12
C24 Cl2 1.621(11) 3
