#------------------------------------------------------------------------------
#$Date: 2020-08-06 17:01:59 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/46/7704603.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_7704603
loop_
_publ_author_name
'Pantalon Juraj, Natalija'
'Krklec, Marko'
'Novosel, Tiana'
'Perić, Berislav'
'Vianello, Robert'
'Raić-Malić, Silvana'
'Kirin, Srećko I'
_publ_section_title
;
 Copper(ii) and zinc(ii) complexes of mono- and
 bis-1,2,3-triazole-substituted heterocyclic ligands.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9002
_journal_page_last               9015
_journal_paper_doi               10.1039/d0dt01244k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C27 H24 N8 S'
_chemical_formula_sum            'C27 H24 N8 S'
_chemical_formula_weight         492.60
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc24xv53
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-13 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   41.5083(4)
_cell_length_b                   41.5083(4)
_cell_length_c                   5.58160(10)
_cell_measurement_reflns_used    4103
_cell_measurement_temperature    129(7)
_cell_measurement_theta_max      75.5900
_cell_measurement_theta_min      4.2500
_cell_volume                     9616.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      129(7)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            11842
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.979
_diffrn_reflns_theta_min         3.011
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       needle
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.047
_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     344
_refine_ls_number_reflns         4872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0678P)²+3.7364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4182
_reflns_number_total             4872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01244k3.cif
_cod_data_source_block           10c
_cod_depositor_comments
'Adding full bibliography for 7704600--7704605.cif.'
_cod_original_cell_volume        9616.8(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7704603
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.06515(4) 0.10122(4) 0.1487(3) 0.0317(3) Uani 1 1 d . . . A 1
S1A S 0.04075(2) 0.09403(2) 0.4059(2) 0.0338(3) Uani 0.612(3) 1 d . . P A 1
N1A N 0.06265(8) 0.12916(10) 0.0595(9) 0.0372(8) Uani 0.612(3) 1 d . . P A 1
S1B S 0.06596(4) 0.13647(4) -0.0308(4) 0.0353(5) Uani 0.388(3) 1 d . . P A 2
N1B N 0.04927(14) 0.10325(15) 0.3378(11) 0.0379(11) Uani 0.388(3) 1 d . . P A 2
C2 C 0.03040(5) 0.13393(4) 0.3796(4) 0.0416(4) Uani 1 1 d . . . . .
C3 C 0.01031(6) 0.14816(6) 0.5462(4) 0.0582(6) Uani 1 1 d . . . . .
H3 H 0.002410 0.136521 0.675840 0.070 Uiso 1 1 calc R U . . .
C4 C 0.00234(5) 0.18003(6) 0.5148(5) 0.0653(7) Uani 1 1 d . . . . .
H4 H -0.011024 0.190161 0.625311 0.078 Uiso 1 1 calc R U . . .
C5 C 0.01382(5) 0.19699(5) 0.3233(5) 0.0632(7) Uani 1 1 d . . . . .
H5 H 0.008264 0.218579 0.306482 0.076 Uiso 1 1 calc R U . . .
C6 C 0.03335(5) 0.18288(5) 0.1554(4) 0.0545(5) Uani 1 1 d . . . . .
H6 H 0.040777 0.194542 0.024328 0.065 Uiso 1 1 calc R U . . .
C7 C 0.04176(4) 0.15096(4) 0.1854(3) 0.0396(4) Uani 1 1 d . . . . .
N2 N 0.08350(3) 0.07657(3) 0.0666(3) 0.0370(3) Uani 1 1 d . . . . .
C8_1 C 0.10230(4) 0.08126(5) -0.1492(4) 0.0452(4) Uani 1 1 d . . . . .
H8A_1 H 0.090084 0.094501 -0.259832 0.054 Uiso 1 1 calc R U . . .
H8B_1 H 0.105814 0.060513 -0.224835 0.054 Uiso 1 1 calc R U . . .
C9_1 C 0.13427(4) 0.09688(4) -0.1045(3) 0.0347(4) Uani 1 1 d . . . . .
C10_1 C 0.14889(4) 0.10608(4) 0.1037(3) 0.0335(3) Uani 1 1 d . . . . .
H10_1 H 0.140977 0.104203 0.258980 0.040 Uiso 1 1 calc R U . . .
N3_1 N 0.15407(4) 0.10373(4) -0.2898(3) 0.0387(3) Uani 1 1 d . . . . .
N4_1 N 0.18064(4) 0.11699(3) -0.2040(3) 0.0382(3) Uani 1 1 d . . . . .
N5_1 N 0.17729(3) 0.11847(3) 0.0337(3) 0.0325(3) Uani 1 1 d . . . . .
C11_1 C 0.20412(4) 0.13000(4) 0.1819(3) 0.0373(4) Uani 1 1 d . . . . .
H11B_1 H 0.196552 0.134063 0.343531 0.045 Uiso 1 1 calc R U . . .
H11A_1 H 0.212306 0.150073 0.117058 0.045 Uiso 1 1 calc R U . . .
C12_1 C 0.23087(4) 0.10522(4) 0.1879(3) 0.0346(4) Uani 1 1 d . . . . .
C13_1 C 0.23326(4) 0.08370(4) 0.3764(3) 0.0396(4) Uani 1 1 d . . . . .
H13_1 H 0.219085 0.085179 0.504903 0.048 Uiso 1 1 calc R U . . .
C14_1 C 0.25691(5) 0.05978(5) 0.3741(4) 0.0468(5) Uani 1 1 d . . . . .
H14_1 H 0.258418 0.045326 0.500920 0.056 Uiso 1 1 calc R U . . .
C15_1 C 0.27811(4) 0.05755(5) 0.1834(4) 0.0477(5) Uani 1 1 d . . . . .
H15_1 H 0.293831 0.041587 0.181781 0.057 Uiso 1 1 calc R U . . .
C16_1 C 0.27586(4) 0.07909(5) -0.0045(4) 0.0459(4) Uani 1 1 d . . . . .
H16_1 H 0.290115 0.077607 -0.132565 0.055 Uiso 1 1 calc R U . . .
C17_1 C 0.25232(4) 0.10303(5) -0.0032(3) 0.0397(4) Uani 1 1 d . . . . .
H17_1 H 0.250948 0.117533 -0.129765 0.048 Uiso 1 1 calc R U . . .
C8_2 C 0.08764(5) 0.04694(4) 0.1999(4) 0.0436(4) Uani 1 1 d . . . . .
H8A_2 H 0.083957 0.051265 0.368425 0.052 Uiso 1 1 calc R U . . .
H8B_2 H 0.109749 0.039735 0.182374 0.052 Uiso 1 1 calc R U . . .
C9_2 C 0.06547(4) 0.02030(4) 0.1212(3) 0.0350(4) Uani 1 1 d . . . . .
C10_2 C 0.04835(4) -0.00094(4) 0.2592(3) 0.0397(4) Uani 1 1 d . . . . .
H10_2 H 0.047303 -0.001820 0.425541 0.048 Uiso 1 1 calc R U . . .
N3_2 N 0.06035(3) 0.01309(3) -0.1127(3) 0.0346(3) Uani 1 1 d . . . . .
N4_2 N 0.04053(3) -0.01190(3) -0.1241(3) 0.0357(3) Uani 1 1 d . . . . .
N5_2 N 0.03340(3) -0.02023(3) 0.1011(3) 0.0364(3) Uani 1 1 d . . . . .
C11_2 C 0.01331(4) -0.04880(4) 0.1482(4) 0.0450(4) Uani 1 1 d . . . . .
H11A_2 H -0.001984 -0.051463 0.018264 0.054 Uiso 1 1 calc R U . . .
H11B_2 H 0.001200 -0.045471 0.294706 0.054 Uiso 1 1 calc R U . . .
C12_2 C 0.03321(4) -0.07905(4) 0.1717(3) 0.0379(4) Uani 1 1 d . . . . .
C13_2 C 0.05145(4) -0.08463(4) 0.3747(4) 0.0402(4) Uani 1 1 d . . . . .
H13_2 H 0.051625 -0.069540 0.497820 0.048 Uiso 1 1 calc R U . . .
C14_2 C 0.06958(4) -0.11273(4) 0.3957(4) 0.0448(4) Uani 1 1 d . . . . .
H14_2 H 0.081794 -0.116372 0.532769 0.054 Uiso 1 1 calc R U . . .
C15_2 C 0.06941(5) -0.13502(5) 0.2146(4) 0.0530(5) Uani 1 1 d . . . . .
H15_2 H 0.081543 -0.153755 0.228806 0.064 Uiso 1 1 calc R U . . .
C16_2 C 0.05139(7) -0.12975(5) 0.0126(4) 0.0612(6) Uani 1 1 d . . . . .
H16_2 H 0.051318 -0.144956 -0.109816 0.073 Uiso 1 1 calc R U . . .
C17_2 C 0.03317(6) -0.10171(5) -0.0103(4) 0.0514(5) Uani 1 1 d . . . . .
H17_2 H 0.020998 -0.098218 -0.147779 0.062 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12117558.v1 2020
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
_geom_angle_publ_flag
N1A C1 N2 127.2(2) . . ?
N1A C1 S1A 115.1(2) . . ?
N2 C1 S1A 117.74(13) . . ?
C2 S1A C1 84.93(11) . . ?
C1 N1A C7 115.7(4) . . ?
C7 C2 C3 121.10(18) . . ?
C7 C2 N1B 97.7(3) . . ?
C3 C2 N1B 140.9(3) . . ?
C7 C2 S1A 118.47(16) . . ?
C3 C2 S1A 120.40(17) . . ?
C4 C3 C2 118.1(2) . . ?
C5 C4 C3 120.8(2) . . ?
C4 C5 C6 121.41(19) . . ?
C5 C6 C7 118.5(2) . . ?
C2 C7 C6 120.10(19) . . ?
C2 C7 N1A 105.6(3) . . ?
C6 C7 N1A 134.3(3) . . ?
C2 C7 S1B 125.85(17) . . ?
C6 C7 S1B 114.05(18) . . ?
C1 N2 C8_2 122.28(16) . . ?
C1 N2 C8_1 118.87(15) . . ?
C8_2 N2 C8_1 118.52(15) . . ?
N2 C8_1 C9_1 113.39(15) . . ?
N3_1 C9_1 C10_1 108.81(15) . . ?
N3_1 C9_1 C8_1 120.14(16) . . ?
C10_1 C9_1 C8_1 131.04(17) . . ?
N5_1 C10_1 C9_1 104.43(15) . . ?
N4_1 N3_1 C9_1 108.52(14) . . ?
N3_1 N4_1 N5_1 106.98(14) . . ?
N4_1 N5_1 C10_1 111.26(14) . . ?
N4_1 N5_1 C11_1 119.76(14) . . ?
C10_1 N5_1 C11_1 128.76(15) . . ?
N5_1 C11_1 C12_1 110.34(13) . . ?
C13_1 C12_1 C17_1 119.63(17) . . ?
C13_1 C12_1 C11_1 120.54(16) . . ?
C17_1 C12_1 C11_1 119.75(17) . . ?
C12_1 C13_1 C14_1 120.19(17) . . ?
C15_1 C14_1 C13_1 120.09(19) . . ?
C16_1 C15_1 C14_1 119.83(18) . . ?
C15_1 C16_1 C17_1 120.33(18) . . ?
C12_1 C17_1 C16_1 119.93(19) . . ?
N2 C8_2 C9_2 113.69(15) . . ?
N3_2 C9_2 C10_2 108.54(15) . . ?
N3_2 C9_2 C8_2 122.63(17) . . ?
C10_2 C9_2 C8_2 128.79(17) . . ?
N5_2 C10_2 C9_2 104.70(15) . . ?
N4_2 N3_2 C9_2 108.43(15) . . ?
N3_2 N4_2 N5_2 107.15(13) . . ?
N4_2 N5_2 C10_2 111.19(14) . . ?
N4_2 N5_2 C11_2 120.06(15) . . ?
C10_2 N5_2 C11_2 128.61(16) . . ?
N5_2 C11_2 C12_2 112.05(14) . . ?
C13_2 C12_2 C17_2 119.24(18) . . ?
C13_2 C12_2 C11_2 120.72(17) . . ?
C17_2 C12_2 C11_2 120.03(18) . . ?
C12_2 C13_2 C14_2 120.36(18) . . ?
C15_2 C14_2 C13_2 120.01(19) . . ?
C14_2 C15_2 C16_2 120.14(19) . . ?
C15_2 C16_2 C17_2 120.3(2) . . ?
C12_2 C17_2 C16_2 119.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1A 1.266(5) . ?
C1 N2 1.356(2) . ?
C1 S1A 1.782(2) . ?
S1A C2 1.7172(19) . ?
N1A C7 1.437(4) . ?
S1B C7 1.682(3) . ?
N1B C2 1.513(5) . ?
C2 C7 1.378(3) . ?
C2 C3 1.382(3) . ?
C3 C4 1.375(4) . ?
C4 C5 1.366(4) . ?
C5 C6 1.371(4) . ?
C6 C7 1.380(3) . ?
N2 C8_2 1.448(2) . ?
N2 C8_1 1.448(2) . ?
C8_1 C9_1 1.498(2) . ?
C9_1 N3_1 1.351(2) . ?
C9_1 C10_1 1.365(2) . ?
C10_1 N5_1 1.344(2) . ?
N3_1 N4_1 1.322(2) . ?
N4_1 N5_1 1.335(2) . ?
N5_1 C11_1 1.468(2) . ?
C11_1 C12_1 1.514(2) . ?
C12_1 C13_1 1.383(3) . ?
C12_1 C17_1 1.393(2) . ?
C13_1 C14_1 1.396(3) . ?
C14_1 C15_1 1.384(3) . ?
C15_1 C16_1 1.382(3) . ?
C16_1 C17_1 1.393(3) . ?
C8_2 C9_2 1.504(2) . ?
C9_2 N3_2 1.356(2) . ?
C9_2 C10_2 1.370(3) . ?
C10_2 N5_2 1.343(2) . ?
N3_2 N4_2 1.325(2) . ?
N4_2 N5_2 1.337(2) . ?
N5_2 C11_2 1.474(2) . ?
C11_2 C12_2 1.509(2) . ?
C12_2 C13_2 1.382(3) . ?
C12_2 C17_2 1.385(3) . ?
C13_2 C14_2 1.393(3) . ?
C14_2 C15_2 1.370(3) . ?
C15_2 C16_2 1.371(4) . ?
C16_2 C17_2 1.394(3) . ?
