#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/31/7023126.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_7023126
loop_
_publ_author_name
'Wang, Chao-Hsiang'
'Li, Chen-Yu'
'Huang, Bor-Hunn'
'Lin, Chu-Chieh'
'Ko, Bao-Tsan'
_publ_section_title
;
 Synthesis and structural determination of zinc complexes based on an
 anilido-aldimine ligand containing an O-donor pendant arm: zinc alkoxide
 derivative as an efficient initiator for ring-opening polymerization of
 cyclic esters.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10875
_journal_page_last               10884
_journal_paper_doi               10.1039/c3dt50756d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C58 H72 N4 O4 Zn2'
_chemical_formula_sum            'C58 H72 N4 O4 Zn2'
_chemical_formula_weight         1019.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.2100(10)
_cell_angle_beta                 108.1830(10)
_cell_angle_gamma                103.9290(10)
_cell_formula_units_Z            1
_cell_length_a                   9.4830(3)
_cell_length_b                   12.5950(4)
_cell_length_c                   12.6403(4)
_cell_measurement_reflns_used    9536
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.320
_cell_measurement_theta_min      2.373
_cell_volume                     1305.32(7)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0197
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23060
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.8684
_exptl_absorpt_correction_T_min  0.7599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.306
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0359
_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)+(0.0503P)²+1.4069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                6056
_reflns_number_total             6458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50756d.txt
_cod_data_source_block           mo17_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7023126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.58910(2) 0.629759(16) 0.553220(16) 0.01368(7) Uani 1 1 d .
O1 O 0.45512(16) 0.86968(12) 0.35852(12) 0.0228(3) Uani 1 1 d .
O2 O 0.62631(14) 0.47978(11) 0.50799(12) 0.0172(2) Uani 1 1 d .
N1 N 0.62382(17) 0.73045(12) 0.45656(12) 0.0140(3) Uani 1 1 d .
N2 N 0.71261(17) 0.75415(13) 0.70808(12) 0.0149(3) Uani 1 1 d .
C1 C 0.5237(2) 0.69912(15) 0.33068(15) 0.0177(3) Uani 1 1 d .
H1A H 0.4803 0.6132 0.2921 0.021 Uiso 1 1 calc R
H1B H 0.5880 0.7316 0.2901 0.021 Uiso 1 1 calc R
C2 C 0.3891(2) 0.74676(16) 0.31893(16) 0.0204(3) Uani 1 1 d .
H2A H 0.3130 0.7161 0.2351 0.024 Uiso 1 1 calc R
H2B H 0.3324 0.7229 0.3677 0.024 Uiso 1 1 calc R
C3 C 0.3406(2) 0.92290(19) 0.36589(19) 0.0271(4) Uani 1 1 d .
H3A H 0.2518 0.8924 0.2884 0.041 Uiso 1 1 calc R
H3B H 0.3887 1.0076 0.3889 0.041 Uiso 1 1 calc R
H3C H 0.3023 0.9054 0.4254 0.041 Uiso 1 1 calc R
C4 C 0.7423(2) 0.82680(14) 0.50388(14) 0.0144(3) Uani 1 1 d .
H4 H 0.7607 0.8661 0.4516 0.017 Uiso 1 1 calc R
C5 C 0.85021(19) 0.88205(14) 0.62668(14) 0.0143(3) Uani 1 1 d .
C6 C 0.9785(2) 0.98104(15) 0.64970(15) 0.0184(3) Uani 1 1 d .
H6 H 0.9880 1.0024 0.5845 0.022 Uiso 1 1 calc R
C7 C 1.0903(2) 1.04806(16) 0.76167(16) 0.0210(3) Uani 1 1 d .
H7 H 1.1771 1.1129 0.7740 0.025 Uiso 1 1 calc R
C8 C 1.0718(2) 1.01754(16) 0.85699(16) 0.0199(3) Uani 1 1 d .
H8 H 1.1470 1.0628 0.9354 0.024 Uiso 1 1 calc R
C9 C 0.9473(2) 0.92349(16) 0.83933(15) 0.0182(3) Uani 1 1 d .
H9 H 0.9373 0.9070 0.9066 0.022 Uiso 1 1 calc R
C10 C 0.83203(19) 0.84936(14) 0.72398(14) 0.0142(3) Uani 1 1 d .
C11 C 0.6887(2) 0.73814(15) 0.81053(15) 0.0167(3) Uani 1 1 d .
C12 C 0.7749(3) 0.6825(2) 0.87648(19) 0.0302(4) Uani 1 1 d .
C13 C 0.9177(3) 0.6568(2) 0.8565(2) 0.0328(5) Uani 1 1 d .
H13 H 0.9352 0.6877 0.7942 0.039 Uiso 1 1 calc R
C14 C 0.8803(3) 0.5256(2) 0.8118(2) 0.0392(5) Uani 1 1 d .
H14A H 0.8650 0.4942 0.8726 0.059 Uiso 1 1 calc R
H14B H 0.9682 0.5088 0.7948 0.059 Uiso 1 1 calc R
H14C H 0.7835 0.4893 0.7391 0.059 Uiso 1 1 calc R
C15 C 1.0735(3) 0.7134(2) 0.9709(2) 0.0367(5) Uani 1 1 d .
H15A H 1.0613 0.6788 1.0304 0.055 Uiso 1 1 calc R
H15B H 1.0960 0.7976 1.0027 0.055 Uiso 1 1 calc R
H15C H 1.1611 0.6992 0.9514 0.055 Uiso 1 1 calc R
C16 C 0.7355(3) 0.6562(2) 0.9670(2) 0.0349(5) Uani 1 1 d .
H16 H 0.7902 0.6161 1.0099 0.042 Uiso 1 1 calc R
C17 C 0.6176(3) 0.68779(18) 0.99535(17) 0.0261(4) Uani 1 1 d .
H17 H 0.5883 0.6660 1.0544 0.031 Uiso 1 1 calc R
C18 C 0.5434(2) 0.75107(17) 0.93721(16) 0.0219(4) Uani 1 1 d .
H18 H 0.4682 0.7773 0.9607 0.026 Uiso 1 1 calc R
C19 C 0.5765(2) 0.77742(15) 0.84438(15) 0.0171(3) Uani 1 1 d .
C20 C 0.4965(2) 0.85075(18) 0.78550(16) 0.0237(4) Uani 1 1 d .
H20 H 0.4968 0.8332 0.7040 0.028 Uiso 1 1 calc R
C21 C 0.5906(3) 0.98057(19) 0.8552(2) 0.0306(4) Uani 1 1 d .
H21A H 0.5924 0.9998 0.9357 0.046 Uiso 1 1 calc R
H21B H 0.5405 1.0273 0.8151 0.046 Uiso 1 1 calc R
H21C H 0.6990 0.9977 0.8595 0.046 Uiso 1 1 calc R
C22 C 0.3244(3) 0.8255(2) 0.7732(2) 0.0332(5) Uani 1 1 d .
H22A H 0.2668 0.7413 0.7364 0.050 Uiso 1 1 calc R
H22B H 0.2742 0.8655 0.7234 0.050 Uiso 1 1 calc R
H22C H 0.3222 0.8537 0.8520 0.050 Uiso 1 1 calc R
C23 C 0.7618(2) 0.46322(15) 0.49187(16) 0.0176(3) Uani 1 1 d .
H23A H 0.7347 0.3808 0.4433 0.021 Uiso 1 1 calc R
H23B H 0.8456 0.4799 0.5701 0.021 Uiso 1 1 calc R
C24 C 0.8232(2) 0.54155(15) 0.43139(16) 0.0167(3) Uani 1 1 d .
C25 C 0.9500(2) 0.64532(16) 0.49700(18) 0.0216(4) Uani 1 1 d .
H25 H 1.0004 0.6661 0.5806 0.026 Uiso 1 1 calc R
C26 C 1.0036(2) 0.71904(18) 0.4412(2) 0.0296(4) Uani 1 1 d .
H26 H 1.0904 0.7898 0.4868 0.036 Uiso 1 1 calc R
C27 C 0.9309(3) 0.6895(2) 0.3196(2) 0.0341(5) Uani 1 1 d .
H27 H 0.9682 0.7394 0.2814 0.041 Uiso 1 1 calc R
C28 C 0.8034(3) 0.5867(2) 0.2538(2) 0.0319(5) Uani 1 1 d .
H28 H 0.7527 0.5665 0.1703 0.038 Uiso 1 1 calc R
C29 C 0.7493(2) 0.51313(17) 0.30908(17) 0.0234(4) Uani 1 1 d .
H29 H 0.6615 0.4430 0.2634 0.028 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'
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 N2 129.24(6) 2_666 .
O2 Zn1 O2 79.82(5) 2_666 .
N2 Zn1 O2 123.49(6) . .
O2 Zn1 N1 114.40(6) 2_666 .
N2 Zn1 N1 95.77(6) . .
O2 Zn1 N1 115.84(5) . .
O2 Zn1 Zn1 40.31(3) 2_666 2_666
N2 Zn1 Zn1 140.50(4) . 2_666
O2 Zn1 Zn1 39.51(4) . 2_666
N1 Zn1 Zn1 123.61(4) . 2_666
C2 O1 C3 111.66(15) . .
C23 O2 Zn1 130.17(11) . 2_666
C23 O2 Zn1 127.05(11) . .
Zn1 O2 Zn1 100.18(5) 2_666 .
C4 N1 C1 116.55(14) . .
C4 N1 Zn1 119.79(11) . .
C1 N1 Zn1 123.63(11) . .
C10 N2 C11 118.58(14) . .
C10 N2 Zn1 122.10(11) . .
C11 N2 Zn1 118.93(11) . .
N1 C1 C2 110.17(14) . .
N1 C1 H1A 109.6 . .
C2 C1 H1A 109.6 . .
N1 C1 H1B 109.6 . .
C2 C1 H1B 109.6 . .
H1A C1 H1B 108.1 . .
O1 C2 C1 107.66(14) . .
O1 C2 H2A 110.2 . .
C1 C2 H2A 110.2 . .
O1 C2 H2B 110.2 . .
C1 C2 H2B 110.2 . .
H2A C2 H2B 108.5 . .
O1 C3 H3A 109.5 . .
O1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
O1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 C5 127.71(15) . .
N1 C4 H4 116.1 . .
C5 C4 H4 116.1 . .
C6 C5 C10 119.33(15) . .
C6 C5 C4 114.60(15) . .
C10 C5 C4 125.96(15) . .
C7 C6 C5 123.23(16) . .
C7 C6 H6 118.4 . .
C5 C6 H6 118.4 . .
C6 C7 C8 117.65(17) . .
C6 C7 H7 121.2 . .
C8 C7 H7 121.2 . .
C9 C8 C7 121.25(16) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C8 C9 C10 122.67(16) . .
C8 C9 H9 118.7 . .
C10 C9 H9 118.7 . .
N2 C10 C9 121.77(15) . .
N2 C10 C5 122.42(15) . .
C9 C10 C5 115.81(15) . .
C12 C11 C19 120.02(16) . .
C12 C11 N2 120.55(15) . .
C19 C11 N2 119.43(15) . .
C16 C12 C11 118.89(19) . .
C16 C12 C13 119.15(19) . .
C11 C12 C13 121.85(17) . .
C14 C13 C12 109.2(2) . .
C14 C13 C15 108.80(19) . .
C12 C13 C15 113.24(19) . .
C14 C13 H13 108.5 . .
C12 C13 H13 108.5 . .
C15 C13 H13 108.5 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C12 121.03(19) . .
C17 C16 H16 119.5 . .
C12 C16 H16 119.5 . .
C18 C17 C16 119.59(18) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 121.36(17) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C18 C19 C11 118.70(16) . .
C18 C19 C20 119.75(16) . .
C11 C19 C20 121.51(16) . .
C19 C20 C21 109.92(16) . .
C19 C20 C22 113.43(18) . .
C21 C20 C22 109.35(16) . .
C19 C20 H20 108.0 . .
C21 C20 H20 108.0 . .
C22 C20 H20 108.0 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O2 C23 C24 111.33(13) . .
O2 C23 H23A 109.4 . .
C24 C23 H23A 109.4 . .
O2 C23 H23B 109.4 . .
C24 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
C25 C24 C29 119.00(17) . .
C25 C24 C23 120.67(16) . .
C29 C24 C23 120.28(16) . .
C24 C25 C26 120.53(19) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C27 C26 C25 120.1(2) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C26 C27 C28 119.68(19) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C27 C28 C29 120.4(2) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C28 C29 C24 120.30(19) . .
C28 C29 H29 119.9 . .
C24 C29 H29 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9512(12) 2_666
Zn1 N2 1.9591(15) .
Zn1 O2 1.9841(12) .
Zn1 N1 2.0051(14) .
Zn1 Zn1 3.0187(4) 2_666
O1 C2 1.413(2) .
O1 C3 1.421(2) .
O2 C23 1.4172(19) .
O2 Zn1 1.9513(12) 2_666
N1 C4 1.289(2) .
N1 C1 1.469(2) .
N2 C10 1.359(2) .
N2 C11 1.435(2) .
C1 C2 1.519(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.441(2) .
C4 H4 0.9500 .
C5 C6 1.411(2) .
C5 C10 1.435(2) .
C6 C7 1.373(3) .
C6 H6 0.9500 .
C7 C8 1.399(3) .
C7 H7 0.9500 .
C8 C9 1.371(3) .
C8 H8 0.9500 .
C9 C10 1.428(2) .
C9 H9 0.9500 .
C11 C12 1.411(3) .
C11 C19 1.412(2) .
C12 C16 1.397(3) .
C12 C13 1.545(3) .
C13 C14 1.519(3) .
C13 C15 1.561(3) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.389(3) .
C16 H16 0.9500 .
C17 C18 1.381(3) .
C17 H17 0.9500 .
C18 C19 1.399(2) .
C18 H18 0.9500 .
C19 C20 1.518(2) .
C20 C21 1.532(3) .
C20 C22 1.535(3) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.506(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.389(3) .
C24 C29 1.393(3) .
C25 C26 1.391(3) .
C25 H25 0.9500 .
C26 C27 1.382(4) .
C26 H26 0.9500 .
C27 C28 1.385(4) .
C27 H27 0.9500 .
C28 C29 1.387(3) .
C28 H28 0.9500 .
C29 H29 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160382
