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#$Date: 2025-08-21 15:03:24 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/97/7029770.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_7029770
loop_
_publ_author_name
'Gusev, Alexey N'
'Nemec, Ivan'
'Herchel, Radovan'
'Bayjyyev, Eziz'
'Nyshchimenko, Galyna A'
'Alexandrov, Grigory G'
'Eremenko, Igor L'
'Trávníček, Zdeněk'
'Hasegawa, Miki'
'Linert, Wolfgang'
_publ_section_title
;
 Versatile coordination modes of
 bis[5-(2-pyridine-2-yl)-1,2,4-triazole-3-yl]alkanes in Cu(ii) complexes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7153
_journal_page_last               7165
_journal_paper_doi               10.1039/c4dt00462k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C30 H30 Cl2 Cu3 N16 O13'
_chemical_formula_weight         1084.22
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 99.004(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5521(13)
_cell_length_b                   18.127(3)
_cell_length_c                   14.725(3)
_cell_measurement_reflns_used    1110
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.32
_cell_measurement_theta_min      2.65
_cell_volume                     1991.0(6)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0956
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15399
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6317
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.485
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4757
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0788
_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)+(0.0910P)²+1.3200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2320
_reflns_number_gt                2884
_reflns_number_total             4757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00462k2.cif
_cod_data_source_block           cu
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029770.cif.
;
_cod_original_cell_volume        1991.1(6)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7029770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Cu1 Cu 0.19163(17) 0.2500 0.68768(9) 0.0197(3) Uani 1 2 d S
Cu2 Cu 0.31513(12) 0.45748(5) 0.76869(7) 0.0239(3) Uani 1 1 d .
O1W O 0.5265(7) 0.4261(3) 0.8820(4) 0.0238(11) Uani 1 1 d D
O2W O 0.0064(14) 0.2500 0.5517(7) 0.046(2) Uani 1 2 d SD
N1 N 0.4969(9) 0.5293(4) 0.7164(5) 0.0302(15) Uani 1 1 d .
N2 N 0.3939(9) 0.3939(3) 0.6763(4) 0.0247(14) Uani 1 1 d .
N3 N 0.3505(8) 0.3260(3) 0.6411(4) 0.0232(14) Uani 1 1 d .
N4 N 0.5502(9) 0.3767(4) 0.5616(4) 0.0277(15) Uani 1 1 d .
N5 N 0.1785(9) 0.5226(4) 0.8491(5) 0.0292(15) Uani 1 1 d .
N6 N 0.1086(8) 0.3944(3) 0.7761(4) 0.0200(13) Uani 1 1 d .
N7 N 0.0508(8) 0.3253(3) 0.7447(4) 0.0204(13) Uani 1 1 d .
N8 N -0.1638(8) 0.3784(3) 0.8110(4) 0.0236(14) Uani 1 1 d .
C1 C 0.5489(12) 0.5982(5) 0.7424(7) 0.039(2) Uani 1 1 d .
H1A H 0.4932 0.6224 0.7877 0.047 Uiso 1 1 calc R
C2 C 0.6811(12) 0.6347(5) 0.7049(7) 0.043(2) Uani 1 1 d .
H2A H 0.7148 0.6833 0.7246 0.051 Uiso 1 1 calc R
C3 C 0.7649(12) 0.6005(5) 0.6384(7) 0.041(2) Uani 1 1 d .
H3A H 0.8566 0.6246 0.6123 0.049 Uiso 1 1 calc R
C4 C 0.7095(12) 0.5301(5) 0.6118(6) 0.036(2) Uani 1 1 d .
H4A H 0.7633 0.5048 0.5666 0.043 Uiso 1 1 calc R
C5 C 0.5753(10) 0.4965(4) 0.6512(6) 0.0268(17) Uani 1 1 d .
C6 C 0.5107(10) 0.4219(4) 0.6280(5) 0.0239(16) Uani 1 1 d .
C7 C 0.4458(10) 0.3187(4) 0.5720(5) 0.0246(16) Uani 1 1 d .
C8 C 0.4370(17) 0.2500 0.5149(8) 0.029(3) Uani 1 2 d S
H8A H 0.3239 0.2500 0.4707 0.034 Uiso 1 2 calc SR
H8B H 0.5378 0.2500 0.4793 0.034 Uiso 1 2 calc SR
C9 C 0.2303(12) 0.5852(4) 0.8925(6) 0.036(2) Uani 1 1 d .
H9A H 0.3496 0.6019 0.8925 0.043 Uiso 1 1 calc R
C10 C 0.1175(12) 0.6272(4) 0.9376(6) 0.0335(19) Uani 1 1 d .
H10A H 0.1577 0.6725 0.9661 0.040 Uiso 1 1 calc R
C11 C -0.0536(12) 0.6022(4) 0.9405(6) 0.0324(19) Uani 1 1 d .
H11A H -0.1341 0.6305 0.9700 0.039 Uiso 1 1 calc R
C12 C -0.1070(11) 0.5349(4) 0.8995(6) 0.0277(17) Uani 1 1 d .
H12A H -0.2227 0.5155 0.9027 0.033 Uiso 1 1 calc R
C13 C 0.0111(10) 0.4969(4) 0.8543(5) 0.0202(15) Uani 1 1 d .
C14 C -0.0218(9) 0.4237(4) 0.8139(5) 0.0189(15) Uani 1 1 d .
C15 C -0.1112(10) 0.3189(4) 0.7685(5) 0.0201(15) Uani 1 1 d .
C16 C -0.2226(14) 0.2500 0.7480(8) 0.024(2) Uani 1 2 d S
H16A H -0.3205 0.2500 0.7855 0.028 Uiso 1 2 calc SR
H16B H -0.2776 0.2500 0.6824 0.028 Uiso 1 2 calc SR
Cl1 Cl 0.3554(3) 0.2500 0.95135(18) 0.0237(6) Uani 1 2 d S
O1S O 0.4080(11) 0.2500 0.8613(5) 0.0320(19) Uani 1 2 d S
O2S O 0.1655(10) 0.2500 0.9436(5) 0.0292(18) Uani 1 2 d S
O3S O 0.4280(8) 0.3149(3) 1.0012(4) 0.0328(13) Uani 1 1 d .
Cl2 Cl 0.2019(6) 0.7500 0.7246(3) 0.0886(19) Uani 1 2 d S
O4S O 0.108(4) 0.6868(3) 0.7091(18) 0.299(13) Uani 1 1 d DU
O6S O 0.3085(15) 0.7500 0.6584(8) 0.059(3) Uani 1 2 d S
O7S O 0.3035(18) 0.7500 0.8145(8) 0.066(3) Uani 1 2 d S
O3W O 0.1509(9) 0.6213(4) 0.5308(5) 0.0502(19) Uani 1 1 d D
H1W1 H 0.604(10) 0.405(5) 0.858(6) 0.060 Uiso 1 1 d D
H2W1 H 0.506(14) 0.392(4) 0.916(6) 0.060 Uiso 1 1 d D
H1W2 H -0.033(14) 0.292(2) 0.542(7) 0.060 Uiso 1 1 d D
H1W3 H 0.255(5) 0.627(6) 0.520(6) 0.060 Uiso 1 1 d D
H2W3 H 0.178(13) 0.619(7) 0.5877(11) 0.060 Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N7 Cu1 N7 86.3(3) . 4_565
N7 Cu1 N3 93.5(2) . .
N7 Cu1 N3 174.6(3) 4_565 .
N7 Cu1 N3 174.6(3) . 4_565
N7 Cu1 N3 93.5(2) 4_565 4_565
N3 Cu1 N3 86.2(4) . 4_565
N7 Cu1 O2W 94.4(3) . .
N7 Cu1 O2W 94.4(3) 4_565 .
N3 Cu1 O2W 91.0(3) . .
N3 Cu1 O2W 91.0(3) 4_565 .
N2 Cu2 N6 91.5(3) . .
N2 Cu2 N5 167.6(3) . .
N6 Cu2 N5 80.0(3) . .
N2 Cu2 N1 79.9(3) . .
N6 Cu2 N1 161.5(3) . .
N5 Cu2 N1 105.5(3) . .
N2 Cu2 O1W 96.4(2) . .
N6 Cu2 O1W 107.3(2) . .
N5 Cu2 O1W 94.7(2) . .
N1 Cu2 O1W 90.0(2) . .
Cu2 O1W H1W1 106(7) . .
Cu2 O1W H2W1 118(8) . .
H1W1 O1W H2W1 97(7) . .
Cu1 O2W H1W2 108(8) . .
C5 N1 C1 118.2(7) . .
C5 N1 Cu2 111.8(5) . .
C1 N1 Cu2 130.0(6) . .
C6 N2 N3 106.6(6) . .
C6 N2 Cu2 116.9(5) . .
N3 N2 Cu2 136.3(5) . .
C7 N3 N2 104.7(6) . .
C7 N3 Cu1 127.5(5) . .
N2 N3 Cu1 127.7(5) . .
C7 N4 C6 101.1(6) . .
C9 N5 C13 118.1(7) . .
C9 N5 Cu2 128.9(6) . .
C13 N5 Cu2 112.9(5) . .
C14 N6 N7 106.8(6) . .
C14 N6 Cu2 116.4(5) . .
N7 N6 Cu2 136.5(5) . .
C15 N7 N6 104.2(6) . .
C15 N7 Cu1 128.7(5) . .
N6 N7 Cu1 126.9(4) . .
C15 N8 C14 102.3(6) . .
N1 C1 C2 121.8(9) . .
N1 C1 H1A 119.1 . .
C2 C1 H1A 119.1 . .
C1 C2 C3 120.3(8) . .
C1 C2 H2A 119.9 . .
C3 C2 H2A 119.9 . .
C4 C3 C2 117.4(8) . .
C4 C3 H3A 121.3 . .
C2 C3 H3A 121.3 . .
C3 C4 C5 119.8(9) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
N1 C5 C4 122.6(8) . .
N1 C5 C6 114.1(7) . .
C4 C5 C6 123.3(8) . .
N2 C6 N4 113.7(7) . .
N2 C6 C5 117.2(7) . .
N4 C6 C5 129.1(7) . .
N4 C7 N3 113.9(7) . .
N4 C7 C8 124.3(7) . .
N3 C7 C8 121.7(7) . .
C7 C8 C7 112.4(9) 4_565 .
C7 C8 H8A 109.1 4_565 .
C7 C8 H8A 109.1 . .
C7 C8 H8B 109.1 4_565 .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.9 . .
N5 C9 C10 122.8(8) . .
N5 C9 H9A 118.6 . .
C10 C9 H9A 118.6 . .
C11 C10 C9 118.9(8) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C10 C11 C12 119.0(8) . .
C10 C11 H11A 120.5 . .
C12 C11 H11A 120.5 . .
C13 C12 C11 118.8(8) . .
C13 C12 H12A 120.6 . .
C11 C12 H12A 120.6 . .
N5 C13 C12 122.2(7) . .
N5 C13 C14 112.9(6) . .
C12 C13 C14 124.7(7) . .
N6 C14 N8 112.7(6) . .
N6 C14 C13 116.6(6) . .
N8 C14 C13 130.7(7) . .
N7 C15 N8 114.0(6) . .
N7 C15 C16 121.8(7) . .
N8 C15 C16 124.3(7) . .
C15 C16 C15 111.7(8) 4_565 .
C15 C16 H16A 109.3 4_565 .
C15 C16 H16A 109.3 . .
C15 C16 H16B 109.3 4_565 .
C15 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
O2S Cl1 O1S 110.3(5) . .
O2S Cl1 O3S 109.7(3) . 4_565
O1S Cl1 O3S 109.2(3) . 4_565
O2S Cl1 O3S 109.7(3) . .
O1S Cl1 O3S 109.2(3) . .
O3S Cl1 O3S 108.7(5) 4_565 .
O4S Cl2 O4S 116(2) . 4_575
O4S Cl2 O6S 103.5(12) . .
O4S Cl2 O6S 103.5(12) 4_575 .
O4S Cl2 O7S 110.5(12) . .
O4S Cl2 O7S 110.5(12) 4_575 .
O6S Cl2 O7S 112.0(8) . .
H1W3 O3W H2W3 96(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N7 1.994(6) .
Cu1 N7 1.994(6) 4_565
Cu1 N3 2.016(6) .
Cu1 N3 2.016(6) 4_565
Cu1 O2W 2.256(10) .
Cu2 N2 1.947(6) .
Cu2 N6 1.952(6) .
Cu2 N5 2.060(7) .
Cu2 N1 2.122(7) .
Cu2 O1W 2.196(6) .
O1W H1W1 0.828(10) .
O1W H2W1 0.828(10) .
O2W H1W2 0.829(10) .
N1 C5 1.343(11) .
N1 C1 1.347(10) .
N2 C6 1.318(10) .
N2 N3 1.355(9) .
N3 C7 1.341(9) .
N4 C7 1.337(10) .
N4 C6 1.344(10) .
N5 C9 1.331(10) .
N5 C13 1.360(10) .
N6 C14 1.316(9) .
N6 N7 1.382(8) .
N7 C15 1.329(9) .
N8 C15 1.338(9) .
N8 C14 1.346(9) .
C1 C2 1.382(12) .
C1 H1A 0.9500 .
C2 C3 1.392(14) .
C2 H2A 0.9500 .
C3 C4 1.380(13) .
C3 H3A 0.9500 .
C4 C5 1.386(11) .
C4 H4A 0.9500 .
C5 C6 1.461(11) .
C7 C8 1.498(10) .
C8 C7 1.498(10) 4_565
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.388(12) .
C9 H9A 0.9500 .
C10 C11 1.376(12) .
C10 H10A 0.9500 .
C11 C12 1.394(11) .
C11 H11A 0.9500 .
C12 C13 1.378(10) .
C12 H12A 0.9500 .
C13 C14 1.460(10) .
C15 C16 1.510(9) .
C16 C15 1.510(9) 4_565
C16 H16A 0.9900 .
C16 H16B 0.9900 .
Cl1 O2S 1.420(8) .
Cl1 O1S 1.442(8) .
Cl1 O3S 1.449(6) 4_565
Cl1 O3S 1.449(6) .
Cl2 O4S 1.348(16) .
Cl2 O4S 1.348(16) 4_575
Cl2 O6S 1.358(11) .
Cl2 O7S 1.422(12) .
O3W H1W3 0.831(10) .
O3W H2W3 0.831(10) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168348165
