#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/07/7220748.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_7220748
loop_
_publ_author_name
'Peng, Jing'
'Yang, Hai-Jian'
'Wei, Zidong'
'Guo, Cunyue'
_publ_section_title
;
 Metal Complexes Bearing 2-(Imidazole-2-yl)phenol Ligands: Synthesis,
 Characterization and Catalytic Performance in the Fixation of Carbon
 Dioxide with Epoxides
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA08237D
_journal_year                    2015
_chemical_formula_sum            'C46 H38 N6 O4 Zn2'
_chemical_formula_weight         869.56
_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
_audit_update_record
;
2015-05-07 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                112.481(2)
_cell_angle_beta                 101.031(2)
_cell_angle_gamma                94.373(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4564(13)
_cell_length_b                   10.0300(14)
_cell_length_c                   11.8005(16)
_cell_measurement_reflns_used    5457
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.22
_cell_volume                     1001.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7972
_diffrn_reflns_theta_full        26.88
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  0.8851
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0346
_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)+(0.0902P)²+0.1825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                3772
_reflns_number_total             4206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra08237d2.cif
_cod_data_source_block           e:\130123a\work\mo_130123a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7220748
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 0.06504(3) 0.56862(3) 0.41460(2) 0.03631(13) Uani 1 1 d .
C1 C -0.1988(3) 0.1812(3) 0.3434(2) 0.0370(5) Uani 1 1 d .
C2 C -0.1687(2) 0.3002(3) 0.3109(2) 0.0350(5) Uani 1 1 d .
C3 C -0.2040(3) 0.2782(3) 0.1848(2) 0.0428(5) Uani 1 1 d .
H3 H -0.1806 0.3546 0.1619 0.051 Uiso 1 1 calc R
C4 C -0.2741(3) 0.1427(3) 0.0925(2) 0.0491(6) Uani 1 1 d .
H4 H -0.2969 0.1285 0.0081 0.059 Uiso 1 1 calc R
C5 C -0.3102(3) 0.0287(3) 0.1259(3) 0.0522(7) Uani 1 1 d .
H5 H -0.3600 -0.0610 0.0642 0.063 Uiso 1 1 calc R
C6 C -0.2725(3) 0.0479(3) 0.2504(3) 0.0493(6) Uani 1 1 d .
H6 H -0.2966 -0.0292 0.2722 0.059 Uiso 1 1 calc R
C7 C -0.1450(3) 0.1122(3) 0.5157(2) 0.0424(5) Uani 1 1 d .
H7 H -0.1799 0.0167 0.4565 0.051 Uiso 1 1 calc R
C8 C -0.0940(3) 0.1325(3) 0.6458(2) 0.0413(5) Uani 1 1 d .
C9 C -0.0237(3) 0.2670(3) 0.7467(2) 0.0399(5) Uani 1 1 d .
C10 C 0.0140(3) 0.2667(4) 0.8689(3) 0.0501(6) Uani 1 1 d .
H10 H 0.0596 0.3532 0.9375 0.060 Uiso 1 1 calc R
C11 C -0.0151(3) 0.1423(4) 0.8885(3) 0.0570(8) Uani 1 1 d .
H11 H 0.0106 0.1464 0.9700 0.068 Uiso 1 1 calc R
C12 C -0.0821(4) 0.0105(4) 0.7893(3) 0.0609(8) Uani 1 1 d .
H12 H -0.1007 -0.0736 0.8033 0.073 Uiso 1 1 calc R
C13 C -0.1200(4) 0.0074(4) 0.6710(3) 0.0545(7) Uani 1 1 d .
H13 H -0.1649 -0.0807 0.6041 0.065 Uiso 1 1 calc R
C14 C 0.3069(4) 0.3895(4) 0.4090(3) 0.0573(8) Uani 1 1 d .
H14 H 0.2994 0.4065 0.4906 0.069 Uiso 1 1 calc R
C15 C 0.4103(4) 0.3082(5) 0.3607(4) 0.0743(11) Uani 1 1 d .
H15 H 0.4719 0.2724 0.4097 0.089 Uiso 1 1 calc R
C16 C 0.4201(4) 0.2817(4) 0.2416(4) 0.0660(9) Uani 1 1 d .
H16 H 0.4886 0.2273 0.2074 0.079 Uiso 1 1 calc R
C17 C 0.3281(5) 0.3359(4) 0.1720(3) 0.0714(10) Uani 1 1 d .
H17 H 0.3324 0.3180 0.0894 0.086 Uiso 1 1 calc R
C18 C 0.2292(4) 0.4172(4) 0.2253(3) 0.0573(8) Uani 1 1 d .
H18 H 0.1677 0.4547 0.1777 0.069 Uiso 1 1 calc R
C20 C 0.5945(4) 0.2361(5) 0.7876(4) 0.0786(11) Uani 1 1 d .
H20 H 0.6820 0.2065 0.8115 0.094 Uiso 1 1 calc R
C19 C 0.5359(5) 0.2079(6) 0.6650(4) 0.0934(15) Uani 1 1 d .
H19 H 0.5850 0.1562 0.6053 0.112 Uiso 1 1 calc R
N3 N 0.4134(4) 0.2489(5) 0.6246(3) 0.0952(12) Uani 1 1 d .
C23 C 0.3470(4) 0.3217(5) 0.7107(4) 0.0783(11) Uani 1 1 d .
H23 H 0.2617 0.3538 0.6850 0.094 Uiso 1 1 calc R
C22 C 0.3948(5) 0.3530(4) 0.8345(4) 0.0768(10) Uani 1 1 d .
H22 H 0.3427 0.4039 0.8920 0.092 Uiso 1 1 calc R
N1 N -0.1467(2) 0.2138(2) 0.47372(19) 0.0380(4) Uani 1 1 d .
N2 N 0.2181(2) 0.4442(2) 0.34221(19) 0.0390(4) Uani 1 1 d .
C21 C 0.5209(5) 0.3092(5) 0.8746(4) 0.0764(10) Uani 1 1 d .
H21 H 0.5558 0.3288 0.9596 0.092 Uiso 1 1 calc R
O1 O -0.1081(2) 0.4313(2) 0.40305(16) 0.0422(4) Uani 1 1 d .
O2 O 0.0094(2) 0.3879(2) 0.73401(18) 0.0487(4) Uani 1 1 d .
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 O1 100.11(8) 2_566 .
O2 Zn1 N1 91.85(8) 2_566 2_566
O1 Zn1 N1 133.68(8) . 2_566
O2 Zn1 N2 97.03(9) 2_566 .
O1 Zn1 N2 107.92(8) . .
N1 Zn1 N2 114.79(8) 2_566 .
O2 Zn1 O1 163.31(9) 2_566 2_566
O1 Zn1 O1 77.73(8) . 2_566
N1 Zn1 O1 78.50(7) 2_566 2_566
N2 Zn1 O1 99.38(8) . 2_566
C6 C1 C2 119.6(2) . .
C6 C1 N1 126.5(2) . .
C2 C1 N1 113.9(2) . .
O1 C2 C3 122.0(2) . .
O1 C2 C1 118.9(2) . .
C3 C2 C1 119.1(2) . .
C2 C3 C4 120.3(3) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 120.2(2) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C6 C5 C4 120.1(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.6(3) . .
C5 C6 H6 119.7 . .
C1 C6 H6 119.7 . .
N1 C7 C8 126.3(2) . .
N1 C7 H7 116.9 . .
C8 C7 H7 116.9 . .
C13 C8 C9 119.3(2) . .
C13 C8 C7 115.8(3) . .
C9 C8 C7 124.9(2) . .
O2 C9 C8 124.5(2) . .
O2 C9 C10 118.7(3) . .
C8 C9 C10 116.8(2) . .
C11 C10 C9 121.7(3) . .
C11 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
C10 C11 C12 121.4(3) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C13 C12 C11 118.3(3) . .
C13 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
C12 C13 C8 122.6(3) . .
C12 C13 H13 118.7 . .
C8 C13 H13 118.7 . .
N2 C14 C15 122.2(3) . .
N2 C14 H14 118.9 . .
C15 C14 H14 118.9 . .
C16 C15 C14 119.1(3) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C15 C16 C17 119.1(3) . .
C15 C16 H16 120.5 . .
C17 C16 H16 120.5 . .
C16 C17 C18 119.2(3) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
N2 C18 C17 122.5(3) . .
N2 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C19 C20 C21 117.8(4) . .
C19 C20 H20 121.1 . .
C21 C20 H20 121.1 . .
N3 C19 C20 124.4(4) . .
N3 C19 H19 117.8 . .
C20 C19 H19 117.8 . .
C23 N3 C19 116.4(4) . .
N3 C23 C22 123.8(4) . .
N3 C23 H23 118.1 . .
C22 C23 H23 118.1 . .
C23 C22 C21 119.1(4) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C7 N1 C1 121.5(2) . .
C7 N1 Zn1 123.73(18) . 2_566
C1 N1 Zn1 114.65(16) . 2_566
C18 N2 C14 118.0(2) . .
C18 N2 Zn1 119.60(19) . .
C14 N2 Zn1 122.42(18) . .
C20 C21 C22 118.5(4) . .
C20 C21 H21 120.7 . .
C22 C21 H21 120.7 . .
C2 O1 Zn1 128.61(15) . .
C2 O1 Zn1 113.60(15) . 2_566
Zn1 O1 Zn1 102.27(8) . 2_566
C9 O2 Zn1 126.97(17) . 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9798(19) 2_566
Zn1 O1 2.0059(18) .
Zn1 N1 2.061(2) 2_566
Zn1 N2 2.077(2) .
Zn1 O1 2.1116(18) 2_566
C1 C6 1.386(4) .
C1 C2 1.412(3) .
C1 N1 1.419(3) .
C2 O1 1.339(3) .
C2 C3 1.386(3) .
C3 C4 1.388(4) .
C3 H3 0.9300 .
C4 C5 1.384(4) .
C4 H4 0.9300 .
C5 C6 1.376(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N1 1.292(3) .
C7 C8 1.447(4) .
C7 H7 0.9300 .
C8 C13 1.411(4) .
C8 C9 1.418(4) .
C9 O2 1.300(3) .
C9 C10 1.420(3) .
C10 C11 1.371(4) .
C10 H10 0.9300 .
C11 C12 1.387(5) .
C11 H11 0.9300 .
C12 C13 1.361(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 N2 1.332(4) .
C14 C15 1.387(5) .
C14 H14 0.9300 .
C15 C16 1.350(5) .
C15 H15 0.9300 .
C16 C17 1.368(5) .
C16 H16 0.9300 .
C17 C18 1.373(5) .
C17 H17 0.9300 .
C18 N2 1.327(3) .
C18 H18 0.9300 .
C20 C19 1.355(6) .
C20 C21 1.360(6) .
C20 H20 0.9300 .
C19 N3 1.323(6) .
C19 H19 0.9300 .
N3 C23 1.307(6) .
C23 C22 1.346(6) .
C23 H23 0.9300 .
C22 C21 1.365(6) .
C22 H22 0.9300 .
N1 Zn1 2.061(2) 2_566
C21 H21 0.9300 .
O1 Zn1 2.1116(18) 2_566
O2 Zn1 1.9798(19) 2_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 O1 174.7(2) . .
N1 C1 C2 O1 -5.7(3) . .
C6 C1 C2 C3 -4.7(4) . .
N1 C1 C2 C3 174.9(2) . .
O1 C2 C3 C4 -176.4(2) . .
C1 C2 C3 C4 2.9(4) . .
C2 C3 C4 C5 0.4(4) . .
C3 C4 C5 C6 -2.1(4) . .
C4 C5 C6 C1 0.3(5) . .
C2 C1 C6 C5 3.1(4) . .
N1 C1 C6 C5 -176.4(3) . .
N1 C7 C8 C13 172.2(3) . .
N1 C7 C8 C9 -6.7(4) . .
C13 C8 C9 O2 178.0(2) . .
C7 C8 C9 O2 -3.1(4) . .
C13 C8 C9 C10 -1.1(4) . .
C7 C8 C9 C10 177.8(2) . .
O2 C9 C10 C11 -178.7(3) . .
C8 C9 C10 C11 0.5(4) . .
C9 C10 C11 C12 0.4(5) . .
C10 C11 C12 C13 -0.6(5) . .
C11 C12 C13 C8 -0.1(5) . .
C9 C8 C13 C12 1.0(4) . .
C7 C8 C13 C12 -178.1(3) . .
N2 C14 C15 C16 -0.9(6) . .
C14 C15 C16 C17 0.1(6) . .
C15 C16 C17 C18 0.7(6) . .
C16 C17 C18 N2 -0.7(6) . .
C21 C20 C19 N3 1.3(8) . .
C20 C19 N3 C23 0.2(9) . .
C19 N3 C23 C22 -1.4(7) . .
N3 C23 C22 C21 1.0(7) . .
C8 C7 N1 C1 179.7(2) . .
C8 C7 N1 Zn1 3.3(4) . 2_566
C6 C1 N1 C7 10.4(4) . .
C2 C1 N1 C7 -169.1(2) . .
C6 C1 N1 Zn1 -172.8(2) . 2_566
C2 C1 N1 Zn1 7.6(3) . 2_566
C17 C18 N2 C14 -0.1(5) . .
C17 C18 N2 Zn1 179.9(3) . .
C15 C14 N2 C18 0.9(5) . .
C15 C14 N2 Zn1 -179.1(3) . .
O2 Zn1 N2 C18 -2.6(2) 2_566 .
O1 Zn1 N2 C18 100.4(2) . .
N1 Zn1 N2 C18 -97.9(2) 2_566 .
O1 Zn1 N2 C18 -179.5(2) 2_566 .
O2 Zn1 N2 C14 177.4(2) 2_566 .
O1 Zn1 N2 C14 -79.6(2) . .
N1 Zn1 N2 C14 82.1(3) 2_566 .
O1 Zn1 N2 C14 0.5(3) 2_566 .
C19 C20 C21 C22 -1.6(7) . .
C23 C22 C21 C20 0.5(6) . .
C3 C2 O1 Zn1 -49.4(3) . .
C1 C2 O1 Zn1 131.31(19) . .
C3 C2 O1 Zn1 -179.57(18) . 2_566
C1 C2 O1 Zn1 1.1(3) . 2_566
O2 Zn1 O1 C2 62.6(2) 2_566 .
N1 Zn1 O1 C2 165.07(18) 2_566 .
N2 Zn1 O1 C2 -38.3(2) . .
O1 Zn1 O1 C2 -134.3(2) 2_566 .
O2 Zn1 O1 Zn1 -163.12(9) 2_566 2_566
N1 Zn1 O1 Zn1 -60.66(13) 2_566 2_566
N2 Zn1 O1 Zn1 96.02(9) . 2_566
O1 Zn1 O1 Zn1 0.0 2_566 2_566
C8 C9 O2 Zn1 14.9(4) . 2_566
C10 C9 O2 Zn1 -166.00(19) . 2_566
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139200414
