#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/57/7055707.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_7055707
loop_
_publ_author_name
'Shang, Di'
'Ni, Jue chen'
'Gao, Xin Yu'
'Li, Cheng Ren'
'Lin, Xiao Meng'
'Wang, Zhi Nan'
'Du, Ning'
'Li, Shuang'
'Xing, Yong Heng'
_publ_section_title
;
 The various structures of complexes fabricated with transition metal and
 triazole ligands and inhibiting effect on luminescent xanthine
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              8100
_journal_page_last               8109
_journal_paper_doi               10.1039/C6NJ01503D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C22 H36 N6 O19 Zn2'
_chemical_formula_weight         819.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-07 deposited with the CCDC.
2016-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.6580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2276(15)
_cell_length_b                   9.4361(6)
_cell_length_c                   13.6952(8)
_cell_measurement_reflns_used    2759
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.31
_cell_volume                     3249.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9966
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         2.305
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.6954
_exptl_absorpt_correction_T_min  0.5390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3928
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0412P)²+3.3789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2944
_reflns_number_total             3928
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj01503d2.cif
_cod_data_source_block           complex3
_cod_database_code               7055707
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.539
_shelx_estimated_absorpt_t_max   0.695
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.21455(2) 1.11252(3) 0.29372(2) 0.02873(10) Uani 1 1 d . . .
C1 C -0.13568(9) 0.7869(3) 0.45926(18) 0.0286(5) Uani 1 1 d . . .
C2 C -0.07863(9) 0.8120(3) 0.43755(18) 0.0275(5) Uani 1 1 d . . .
C3 C -0.03996(10) 0.7114(3) 0.4626(2) 0.0373(6) Uani 1 1 d . . .
H1 H -0.0490 0.6294 0.4950 0.045 Uiso 1 1 calc R U .
C4 C 0.01207(10) 0.7313(3) 0.4402(2) 0.0380(7) Uani 1 1 d . . .
H2 H 0.0379 0.6640 0.4583 0.046 Uiso 1 1 calc R U .
C5 C 0.02502(9) 0.8514(3) 0.39080(18) 0.0264(5) Uani 1 1 d . . .
C6 C -0.01217(9) 0.9572(3) 0.36925(19) 0.0287(5) Uani 1 1 d . . .
H6 H -0.0027 1.0405 0.3388 0.034 Uiso 1 1 calc R U .
C7 C -0.06350(10) 0.9364(3) 0.39386(19) 0.0301(6) Uani 1 1 d . . .
H4 H -0.0886 1.0076 0.3808 0.036 Uiso 1 1 calc R U .
C8 C 0.09823(12) 0.6177(3) 0.3086(3) 0.0463(8) Uani 1 1 d . . .
H8A H 0.0615 0.6079 0.2848 0.069 Uiso 1 1 calc R U .
H8B H 0.1046 0.5666 0.3690 0.069 Uiso 1 1 calc R U .
H8C H 0.1204 0.5803 0.2610 0.069 Uiso 1 1 calc R U .
C9 C 0.11073(9) 0.7694(3) 0.32534(19) 0.0274(5) Uani 1 1 d . . .
C10 C 0.15455(9) 0.8470(3) 0.30520(18) 0.0252(5) Uani 1 1 d . . .
C11 C 0.20560(9) 0.8078(3) 0.26625(18) 0.0262(5) Uani 1 1 d . . .
N1 N 0.14620(8) 0.9847(2) 0.32676(16) 0.0281(5) Uani 1 1 d . . .
N2 N 0.07783(8) 0.8690(2) 0.36047(15) 0.0264(4) Uani 1 1 d . . .
N3 N 0.09954(8) 1.0004(2) 0.35987(16) 0.0299(5) Uani 1 1 d . . .
O1 O 0.18541(8) 1.1413(2) 0.14258(14) 0.0418(5) Uani 1 1 d . . .
H1B H 0.1515 1.1879 0.1396 0.063 Uiso 1 1 d R U .
H1C H 0.1816 1.0505 0.1112 0.063 Uiso 1 1 d R U .
O1W O 0.11841(12) 0.3833(3) 0.0841(2) 0.0864(9) Uani 1 1 d . . .
H1WA H 0.1483 0.3780 0.0451 0.130 Uiso 1 1 d R U .
H1WC H 0.1002 0.4715 0.0716 0.130 Uiso 1 1 d R U .
O2W O 0.2615(3) 0.2105(7) 0.9910(6) 0.099(2) Uani 0.5 1 d . U P
H2WB H 0.2457 0.1781 0.9289 0.148 Uiso 0.5 1 d R U P
H2WC H 0.2601 0.1363 1.0387 0.148 Uiso 0.5 1 d R U P
O2 O 0.17655(7) 1.30212(19) 0.32094(14) 0.0353(4) Uani 1 1 d . . .
H2A H 0.2000 1.3798 0.3108 0.053 Uiso 1 1 d R U .
H2B H 0.1672 1.3029 0.3875 0.053 Uiso 1 1 d R U .
O3 O 0.24718(7) 1.0864(2) 0.43951(14) 0.0371(4) Uani 1 1 d . . .
H3A H 0.2805 1.1357 0.4481 0.056 Uiso 1 1 d R U .
H3C H 0.2231 1.1248 0.4835 0.056 Uiso 1 1 d R U .
O3W O 0.05305(12) 0.2921(3) 0.2309(3) 0.1034(11) Uani 1 1 d . . .
H3WB H 0.0622 0.3809 0.2025 0.155 Uiso 1 1 d R U .
H3WC H 0.0837 0.2535 0.2677 0.155 Uiso 1 1 d R U .
O4 O 0.23831(7) 0.90825(18) 0.25929(14) 0.0314(4) Uani 1 1 d . . .
O5 O 0.21334(7) 0.68199(18) 0.24410(14) 0.0322(4) Uani 1 1 d . . .
O6 O -0.14733(7) 0.6674(2) 0.49235(14) 0.0368(4) Uani 1 1 d . . .
O7 O -0.16817(7) 0.8858(2) 0.44351(14) 0.0355(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
O5 Zn1 O2 101.71(7) 4 .
O5 Zn1 O4 87.77(7) 4 .
O2 Zn1 O4 169.23(7) . .
O5 Zn1 O3 89.45(7) 4 .
O2 Zn1 O3 94.64(7) . .
O4 Zn1 O3 90.51(7) . .
O5 Zn1 O1 87.56(8) 4 .
O2 Zn1 O1 86.41(8) . .
O4 Zn1 O1 88.93(7) . .
O3 Zn1 O1 176.97(7) . .
O5 Zn1 N1 165.15(7) 4 .
O2 Zn1 N1 93.14(7) . .
O4 Zn1 N1 77.42(7) . .
O3 Zn1 N1 89.62(7) . .
O1 Zn1 N1 93.16(8) . .
O7 C1 O6 124.2(2) . .
O7 C1 C2 118.1(2) . .
O6 C1 C2 117.7(2) . .
C3 C2 C7 118.3(2) . .
C3 C2 C1 120.4(2) . .
C7 C2 C1 121.2(2) . .
C2 C3 C4 120.9(2) . .
C2 C3 H1 119.5 . .
C4 C3 H1 119.5 . .
C5 C4 C3 119.3(2) . .
C5 C4 H2 120.4 . .
C3 C4 H2 120.4 . .
C4 C5 C6 121.0(2) . .
C4 C5 N2 120.1(2) . .
C6 C5 N2 118.9(2) . .
C7 C6 C5 118.6(2) . .
C7 C6 H6 120.7 . .
C5 C6 H6 120.7 . .
C6 C7 C2 121.6(2) . .
C6 C7 H4 119.2 . .
C2 C7 H4 119.2 . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C9 C10 103.0(2) . .
N2 C9 C8 126.3(2) . .
C10 C9 C8 130.5(2) . .
N1 C10 C9 109.1(2) . .
N1 C10 C11 118.3(2) . .
C9 C10 C11 132.7(2) . .
O5 C11 O4 125.5(2) . .
O5 C11 C10 119.0(2) . .
O4 C11 C10 115.6(2) . .
N3 N1 C10 110.25(19) . .
N3 N1 Zn1 139.50(16) . .
C10 N1 Zn1 110.25(14) . .
N3 N2 C9 111.70(19) . .
N3 N2 C5 119.46(19) . .
C9 N2 C5 128.7(2) . .
N1 N3 N2 105.93(19) . .
Zn1 O1 H1B 109.4 . .
Zn1 O1 H1C 109.3 . .
H1B O1 H1C 109.5 . .
H1WA O1W H1WC 109.5 . .
O2W O2W H2WB 104.5 7_557 .
O2W O2W H2WC 109.0 7_557 .
H2WB O2W H2WC 109.5 . .
Zn1 O2 H2A 109.4 . .
Zn1 O2 H2B 109.3 . .
H2A O2 H2B 109.5 . .
Zn1 O3 H3A 109.3 . .
Zn1 O3 H3C 109.3 . .
H3A O3 H3C 109.5 . .
H3WB O3W H3WC 109.5 . .
C11 O4 Zn1 118.34(15) . .
C11 O5 Zn1 121.95(16) . 4_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.0396(17) 4
Zn1 O2 2.0778(17) .
Zn1 O4 2.0839(17) .
Zn1 O3 2.1114(19) .
Zn1 O1 2.157(2) .
Zn1 N1 2.182(2) .
C1 O7 1.249(3) .
C1 O6 1.259(3) .
C1 C2 1.512(3) .
C2 C3 1.385(4) .
C2 C7 1.385(4) .
C3 C4 1.385(3) .
C3 H1 0.9300 .
C4 C5 1.373(4) .
C4 H2 0.9300 .
C5 C6 1.385(3) .
C5 N2 1.437(3) .
C6 C7 1.378(3) .
C6 H6 0.9300 .
C7 H4 0.9300 .
C8 C9 1.479(3) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 N2 1.367(3) .
C9 C10 1.372(3) .
C10 N1 1.353(3) .
C10 C11 1.481(3) .
C11 O5 1.244(3) .
C11 O4 1.265(3) .
N1 N3 1.304(3) .
N2 N3 1.356(3) .
O1 H1B 0.9600 .
O1 H1C 0.9602 .
O1W H1WA 0.9601 .
O1W H1WC 0.9600 .
O2W O2W 0.988(12) 7_557
O2W H2WB 0.9600 .
O2W H2WC 0.9599 .
O2 H2A 0.9600 .
O2 H2B 0.9600 .
O3 H3A 0.9600 .
O3 H3C 0.9599 .
O3W H3WB 0.9600 .
O3W H3WC 0.9599 .
O5 Zn1 2.0395(16) 4_545
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_4
O7 C1 C2 C3 173.6(3) .
O6 C1 C2 C3 -6.2(4) .
O7 C1 C2 C7 -5.3(4) .
O6 C1 C2 C7 174.9(2) .
C7 C2 C3 C4 -3.2(4) .
C1 C2 C3 C4 177.9(3) .
C2 C3 C4 C5 -1.2(4) .
C3 C4 C5 C6 4.5(4) .
C3 C4 C5 N2 -175.4(2) .
C4 C5 C6 C7 -3.3(4) .
N2 C5 C6 C7 176.6(2) .
C5 C6 C7 C2 -1.2(4) .
C3 C2 C7 C6 4.4(4) .
C1 C2 C7 C6 -176.6(2) .
N2 C9 C10 N1 -0.9(3) .
C8 C9 C10 N1 175.3(3) .
N2 C9 C10 C11 179.4(3) .
C8 C9 C10 C11 -4.4(5) .
N1 C10 C11 O5 -178.5(2) .
C9 C10 C11 O5 1.2(4) .
N1 C10 C11 O4 2.2(3) .
C9 C10 C11 O4 -178.1(3) .
C9 C10 N1 N3 0.1(3) .
C11 C10 N1 N3 179.9(2) .
C9 C10 N1 Zn1 -179.17(16) .
C11 C10 N1 Zn1 0.6(3) .
C10 C9 N2 N3 1.3(3) .
C8 C9 N2 N3 -175.0(3) .
C10 C9 N2 C5 177.8(2) .
C8 C9 N2 C5 1.4(4) .
C4 C5 N2 N3 -145.9(3) .
C6 C5 N2 N3 34.2(3) .
C4 C5 N2 C9 37.9(4) .
C6 C5 N2 C9 -142.0(3) .
C10 N1 N3 N2 0.7(3) .
Zn1 N1 N3 N2 179.7(2) .
C9 N2 N3 N1 -1.3(3) .
C5 N2 N3 N1 -178.1(2) .
O5 C11 O4 Zn1 176.7(2) .
C10 C11 O4 Zn1 -4.0(3) .
O4 C11 O5 Zn1 7.2(4) 4_545
C10 C11 O5 Zn1 -172.17(16) 4_545
