#------------------------------------------------------------------------------
#$Date: 2019-10-09 12:42:44 +0300 (Wed, 09 Oct 2019) $
#$Revision: 219203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/57/1505778.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_1505778
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            'C19 H23 Cl3 N2 O2 Zn'
_chemical_formula_weight         483.11
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 97.8690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9948(7)
_cell_length_b                   15.5672(9)
_cell_length_c                   11.7767(7)
_cell_measurement_reflns_used    6605
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.983
_cell_measurement_theta_min      2.271
_cell_volume                     2178.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12155
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7508
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_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          0.1186
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                3441
_reflns_number_total             4300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma060471rsi20060302_085819.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_database_code               1505778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Zn Zn 0.11628(2) -0.001612(13) 0.97074(2) 0.04039(14) Uani 1 1 d .
Cl1 Cl -0.55807(9) 0.23506(8) 1.10897(13) 0.1243(4) Uani 1 1 d .
Cl2 Cl -0.69820(11) 0.21124(7) 0.89229(9) 0.1151(4) Uani 1 1 d .
Cl3 Cl -0.76642(8) 0.32691(5) 1.05793(9) 0.0898(3) Uani 1 1 d .
O1 O 0.20152(13) 0.05945(10) 1.10801(14) 0.0531(4) Uani 1 1 d .
O2 O -0.01379(12) 0.08117(9) 0.96317(14) 0.0426(3) Uani 1 1 d .
N1 N 0.0849(2) -0.02256(16) 0.77356(18) 0.0558(5) Uani 1 1 d .
N2 N 0.27038(16) -0.04797(12) 0.93845(16) 0.0484(5) Uani 1 1 d .
C1 C 0.0256(3) 0.0503(3) 0.7137(3) 0.0873(11) Uani 1 1 d .
H1A H 0.0142 0.0394 0.6327 0.131 Uiso 1 1 calc R
H1B H 0.0698 0.1015 0.7290 0.131 Uiso 1 1 calc R
H1C H -0.0460 0.0578 0.7403 0.131 Uiso 1 1 calc R
C2 C 0.0188(3) -0.1009(2) 0.7433(3) 0.0775(9) Uani 1 1 d .
H2A H 0.0074 -0.1078 0.6616 0.116 Uiso 1 1 calc R
H2B H -0.0528 -0.0962 0.7706 0.116 Uiso 1 1 calc R
H2C H 0.0586 -0.1497 0.7781 0.116 Uiso 1 1 calc R
C3 C 0.1982(3) -0.0302(2) 0.7405(2) 0.0626(7) Uani 1 1 d .
H3A H 0.2316 0.0264 0.7380 0.075 Uiso 1 1 calc R
H3B H 0.1933 -0.0553 0.6646 0.075 Uiso 1 1 calc R
C4 C 0.2710(2) -0.08531(17) 0.8246(2) 0.0583(6) Uani 1 1 d .
H4A H 0.2419 -0.1435 0.8228 0.070 Uiso 1 1 calc R
H4B H 0.3471 -0.0870 0.8057 0.070 Uiso 1 1 calc R
C5 C 0.3595(2) -0.05343(15) 1.0111(2) 0.0520(6) Uani 1 1 d .
H5A H 0.4213 -0.0803 0.9867 0.062 Uiso 1 1 calc R
C6 C 0.3736(2) -0.02189(17) 1.1275(2) 0.0495(5) Uani 1 1 d .
C7 C 0.4709(2) -0.0453(2) 1.1990(3) 0.0665(7) Uani 1 1 d .
H7A H 0.5231 -0.0801 1.1697 0.080 Uiso 1 1 calc R
C8 C 0.4928(3) -0.0192(2) 1.3103(3) 0.0765(9) Uani 1 1 d .
H8A H 0.5589 -0.0353 1.3559 0.092 Uiso 1 1 calc R
C9 C 0.4139(3) 0.0321(2) 1.3541(3) 0.0741(8) Uani 1 1 d .
H9A H 0.4263 0.0495 1.4303 0.089 Uiso 1 1 calc R
C10 C 0.3175(2) 0.05713(18) 1.2850(2) 0.0625(7) Uani 1 1 d .
H10A H 0.2667 0.0923 1.3158 0.075 Uiso 1 1 calc R
C11 C 0.29279(19) 0.03174(15) 1.1698(2) 0.0466(5) Uani 1 1 d .
C12 C -0.00213(19) 0.17107(16) 0.9734(2) 0.0506(5) Uani 1 1 d .
H12A H 0.0401 0.1919 0.9144 0.061 Uiso 1 1 calc R
H12B H 0.0407 0.1846 1.0472 0.061 Uiso 1 1 calc R
C13 C -0.1137(2) 0.21713(14) 0.9628(2) 0.0467(5) Uani 1 1 d .
C14 C -0.1331(3) 0.27978(18) 1.0413(3) 0.0677(7) Uani 1 1 d .
H14A H -0.0767 0.2931 1.1011 0.081 Uiso 1 1 calc R
C15 C -0.2342(3) 0.3225(2) 1.0325(3) 0.0892(11) Uani 1 1 d .
H15A H -0.2462 0.3638 1.0866 0.107 Uiso 1 1 calc R
C16 C -0.3166(3) 0.3043(2) 0.9445(4) 0.0963(13) Uani 1 1 d .
H16A H -0.3848 0.3334 0.9385 0.116 Uiso 1 1 calc R
C17 C -0.2993(3) 0.2425(2) 0.8635(3) 0.0821(10) Uani 1 1 d .
H17A H -0.3555 0.2302 0.8032 0.098 Uiso 1 1 calc R
C18 C -0.1975(2) 0.19954(16) 0.8740(2) 0.0586(6) Uani 1 1 d .
H18A H -0.1856 0.1581 0.8202 0.070 Uiso 1 1 calc R
C19 C -0.6962(3) 0.23102(19) 1.0381(3) 0.0701(8) Uani 1 1 d .
H19A H -0.7357 0.1841 1.0711 0.084 Uiso 1 1 calc R
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 Zn O2 84.19(6) 3_557 .
O2 Zn O1 104.63(7) 3_557 .
O2 Zn O1 92.19(7) . .
O2 Zn N2 118.25(7) 3_557 .
O2 Zn N2 157.06(7) . .
O1 Zn N2 86.81(7) . .
O2 Zn N1 106.31(8) 3_557 .
O2 Zn N1 91.54(7) . .
O1 Zn N1 149.06(8) . .
N2 Zn N1 78.11(8) . .
O2 Zn Zn 42.59(4) 3_557 3_557
O2 Zn Zn 41.60(4) . 3_557
O1 Zn Zn 101.22(5) . 3_557
N2 Zn Zn 160.43(6) . 3_557
N1 Zn Zn 101.87(6) . 3_557
C11 O1 Zn 125.72(14) . .
C12 O2 Zn 130.35(14) . 3_557
C12 O2 Zn 124.31(13) . .
Zn O2 Zn 95.81(6) 3_557 .
C1 N1 C3 109.9(3) . .
C1 N1 C2 108.4(3) . .
C3 N1 C2 110.9(2) . .
C1 N1 Zn 111.90(18) . .
C3 N1 Zn 104.27(16) . .
C2 N1 Zn 111.49(18) . .
C5 N2 C4 118.6(2) . .
C5 N2 Zn 125.98(16) . .
C4 N2 Zn 115.10(16) . .
N1 C3 C4 110.4(2) . .
N2 C4 C3 107.6(2) . .
N2 C5 C6 126.2(2) . .
C7 C6 C11 119.9(2) . .
C7 C6 C5 117.7(2) . .
C11 C6 C5 122.4(2) . .
C8 C7 C6 122.6(3) . .
C7 C8 C9 118.5(3) . .
C10 C9 C8 120.2(3) . .
C9 C10 C11 122.7(3) . .
O1 C11 C10 119.8(2) . .
O1 C11 C6 124.1(2) . .
C10 C11 C6 116.1(2) . .
O2 C12 C13 112.85(18) . .
C18 C13 C14 118.4(2) . .
C18 C13 C12 121.1(2) . .
C14 C13 C12 120.5(2) . .
C15 C14 C13 121.2(3) . .
C16 C15 C14 119.9(3) . .
C15 C16 C17 120.4(3) . .
C18 C17 C16 119.1(3) . .
C13 C18 C17 121.1(3) . .
Cl2 C19 Cl3 109.94(18) . .
Cl2 C19 Cl1 111.15(18) . .
Cl3 C19 Cl1 110.38(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O2 1.9781(15) 3_557
Zn O2 2.0160(14) .
Zn O1 2.0273(16) .
Zn N2 2.0674(19) .
Zn N1 2.324(2) .
Zn Zn 2.9639(5) 3_557
Cl1 C19 1.751(3) .
Cl2 C19 1.742(3) .
Cl3 C19 1.746(3) .
O1 C11 1.302(3) .
O2 C12 1.410(3) .
O2 Zn 1.9781(15) 3_557
N1 C1 1.467(4) .
N1 C3 1.470(4) .
N1 C2 1.471(4) .
N2 C5 1.278(3) .
N2 C4 1.462(3) .
C3 C4 1.497(4) .
C5 C6 1.444(4) .
C6 C7 1.391(4) .
C6 C11 1.420(4) .
C7 C8 1.363(5) .
C8 C9 1.390(5) .
C9 C10 1.376(4) .
C10 C11 1.405(4) .
C12 C13 1.508(3) .
C13 C18 1.375(4) .
C13 C14 1.385(4) .
C14 C15 1.375(4) .
C15 C16 1.361(6) .
C16 C17 1.390(6) .
C17 C18 1.383(4) .
