#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:21:09 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/00/00/3000007.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_3000007
loop_
_publ_author_name
'Carmen R. Maldonado'
'Miguel Quiros'
'Juan M. Salas'
_publ_section_title
;
 H-bond superstructures built by aquacomplexes and an azapurine
 derivative: A case of molecular recognition
;
_journal_name_full               'Dalton Transactions'
_journal_page_first              10390
_journal_page_last               10395
_journal_paper_doi               10.1039/c2dt30992k
_journal_year                    2012
_chemical_formula_moiety         'C20 H24 N4 O4 S2 Zn 2+, 2(C6 H6 N5 O2 1-)'
_chemical_formula_sum            'C32 H36 N14 O8 S2 Zn'
_chemical_formula_weight         874.24
_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   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.431(1)
_cell_angle_beta                 97.247(2)
_cell_angle_gamma                94.369(1)
_cell_formula_units_Z            1
_cell_length_a                   8.3460(8)
_cell_length_b                   10.1959(10)
_cell_length_c                   11.7050(11)
_cell_measurement_reflns_used    5301
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.4
_cell_volume                     966.73(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11323
_diffrn_reflns_theta_full        26.80
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        -0.2
_diffrn_standards_number         216
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4383
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0368
_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)+(0.0600P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                4013
_reflns_number_total             4383
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            znaxss.cif
_cod_data_source_block           znaxss
_cod_depositor_comments
;Extending hold period by 9 months (from 2011-12-03 to 2012-09-03)
 Also
 changing journal name to Dalton Transactions
 Adding Fobs data.

 Releasing structure 3000007 into public domain as published material.
;
_cod_database_code               3000007
_cod_database_fobs_code          3000007
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
Zn Zn 0.5000 0.5000 0.5000 0.03322(10) Uani 1 2 d S
O1W O 0.24590(14) 0.46875(13) 0.46191(13) 0.0402(3) Uani 1 1 d D
H11W H 0.191(2) 0.5322(17) 0.480(2) 0.048 Uiso 1 1 d D
H12W H 0.198(2) 0.4060(17) 0.4850(19) 0.048 Uiso 1 1 d D
O2W O 0.49865(15) 0.30196(13) 0.53214(14) 0.0444(3) Uani 1 1 d D
H21W H 0.5897(16) 0.272(2) 0.538(2) 0.053 Uiso 1 1 d D
H22W H 0.437(2) 0.259(2) 0.5664(18) 0.053 Uiso 1 1 d D
N1P N 0.51543(18) 0.42066(15) 0.31925(14) 0.0401(3) Uani 1 1 d .
C2P C 0.4081(2) 0.31927(19) 0.25813(18) 0.0424(4) Uani 1 1 d .
H2P H 0.3198 0.2897 0.2914 0.051 Uiso 1 1 d R
C3P C 0.4175(2) 0.2570(2) 0.14639(19) 0.0494(5) Uani 1 1 d .
H3P H 0.3391 0.1833 0.1043 0.059 Uiso 1 1 d R
C4P C 0.5438(3) 0.2996(2) 0.09016(18) 0.0538(5) Uani 1 1 d .
C5P C 0.6522(3) 0.4058(2) 0.15034(19) 0.0537(5) Uani 1 1 d .
H5P H 0.7382 0.4405 0.1174 0.064 Uiso 1 1 d R
C6P C 0.6347(2) 0.4620(2) 0.26290(18) 0.0460(4) Uani 1 1 d .
H6P H 0.7114 0.5359 0.3067 0.055 Uiso 1 1 d R
S S 0.55145(11) 0.21488(11) -0.05327(6) 0.1029(4) Uani 1 1 d .
N1Q N 1.0287(3) 0.3841(3) -0.1417(2) 0.0835(7) Uani 1 1 d .
C2Q C 0.8907(4) 0.4189(3) -0.1828(3) 0.0826(9) Uani 1 1 d .
H2Q H 0.8885 0.4817 -0.2334 0.099 Uiso 1 1 d R
C3Q C 0.7427(4) 0.3724(3) -0.1574(2) 0.0692(7) Uani 1 1 d .
H3Q H 0.6428 0.3977 -0.1926 0.083 Uiso 1 1 d R
C4Q C 0.7406(3) 0.2831(3) -0.08425(19) 0.0588(6) Uani 1 1 d .
C5Q C 0.8841(4) 0.2423(3) -0.0405(3) 0.0785(8) Uani 1 1 d .
H5Q H 0.8899 0.1799 0.0105 0.094 Uiso 1 1 d R
C6Q C 1.0252(4) 0.2967(4) -0.0725(3) 0.0874(9) Uani 1 1 d .
H6Q H 1.1268 0.2730 -0.0389 0.105 Uiso 1 1 d R
N1 N 0.05956(18) 0.27227(15) 0.53431(15) 0.0414(4) Uani 1 1 d .
N2 N -0.09247(19) 0.29654(16) 0.50877(17) 0.0477(4) Uani 1 1 d .
N3 N -0.19704(18) 0.21281(16) 0.54980(16) 0.0432(4) Uani 1 1 d .
C3A C -0.1037(2) 0.13507(16) 0.60234(16) 0.0347(4) Uani 1 1 d .
N4 N -0.15071(17) 0.03717(15) 0.66119(14) 0.0382(3) Uani 1 1 d .
C4 C -0.3224(2) 0.0057(2) 0.6692(2) 0.0497(5) Uani 1 1 d .
H41 H -0.3713 -0.0800 0.6159 0.060 Uiso 1 1 d R
H42 H -0.3837 0.0791 0.6497 0.060 Uiso 1 1 d R
H43 H -0.3251 -0.0016 0.7506 0.060 Uiso 1 1 d R
C5 C -0.0358(2) -0.02791(19) 0.71575(17) 0.0409(4) Uani 1 1 d .
O5 O -0.07024(18) -0.11075(16) 0.77385(15) 0.0588(4) Uani 1 1 d .
N6 N 0.12710(17) 0.00532(16) 0.70240(15) 0.0406(3) Uani 1 1 d .
C6 C 0.2469(3) -0.0725(2) 0.7551(2) 0.0576(6) Uani 1 1 d .
H61 H 0.3384 -0.0731 0.7135 0.069 Uiso 1 1 d R
H62 H 0.1946 -0.1655 0.7452 0.069 Uiso 1 1 d R
H63 H 0.2869 -0.0343 0.8387 0.069 Uiso 1 1 d R
C7 C 0.1836(2) 0.10492(18) 0.64499(17) 0.0379(4) Uani 1 1 d .
O7 O 0.32954(15) 0.12901(15) 0.64310(15) 0.0533(4) Uani 1 1 d .
C7A C 0.05620(19) 0.16917(17) 0.59338(16) 0.0353(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'
S S 0.1246 0.1234 '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
O1W Zn O1W 179.999(1) 2_666 .
O1W Zn O2W 91.70(5) 2_666 .
O1W Zn O2W 88.30(5) . .
O1W Zn O2W 88.30(5) 2_666 2_666
O1W Zn O2W 91.70(5) . 2_666
O2W Zn O2W 180.0 . 2_666
O1W Zn N1P 89.31(6) 2_666 2_666
O1W Zn N1P 90.69(6) . 2_666
O2W Zn N1P 91.61(6) . 2_666
O2W Zn N1P 88.39(6) 2_666 2_666
O1W Zn N1P 90.69(6) 2_666 .
O1W Zn N1P 89.31(6) . .
O2W Zn N1P 88.39(6) . .
O2W Zn N1P 91.61(6) 2_666 .
N1P Zn N1P 179.999(2) 2_666 .
Zn O1W H11W 119.5(16) . .
Zn O1W H12W 118.5(16) . .
H11W O1W H12W 103(2) . .
Zn O2W H21W 115.3(16) . .
Zn O2W H22W 131.3(17) . .
H21W O2W H22W 108(2) . .
C6P N1P C2P 116.31(17) . .
C6P N1P Zn 123.23(13) . .
C2P N1P Zn 120.36(12) . .
N1P C2P C3P 123.72(17) . .
N1P C2P H2P 119.9 . .
C3P C2P H2P 116.3 . .
C2P C3P C4P 119.12(18) . .
C2P C3P H3P 122.2 . .
C4P C3P H3P 118.7 . .
C5P C4P C3P 117.90(19) . .
C5P C4P S 124.80(16) . .
C3P C4P S 117.29(16) . .
C6P C5P C4P 119.18(18) . .
C6P C5P H5P 118.5 . .
C4P C5P H5P 122.3 . .
N1P C6P C5P 123.74(18) . .
N1P C6P H6P 116.3 . .
C5P C6P H6P 120.0 . .
C4P S C4Q 102.96(10) . .
C2Q N1Q C6Q 116.8(3) . .
N1Q C2Q C3Q 124.6(3) . .
N1Q C2Q H2Q 119.2 . .
C3Q C2Q H2Q 116.2 . .
C4Q C3Q C2Q 118.0(3) . .
C4Q C3Q H3Q 120.0 . .
C2Q C3Q H3Q 122.0 . .
C3Q C4Q C5Q 118.9(3) . .
C3Q C4Q S 119.7(2) . .
C5Q C4Q S 121.3(2) . .
C4Q C5Q C6Q 117.6(3) . .
C4Q C5Q H5Q 122.6 . .
C6Q C5Q H5Q 119.9 . .
N1Q C6Q C5Q 124.0(3) . .
N1Q C6Q H6Q 117.6 . .
C5Q C6Q H6Q 118.4 . .
N2 N1 C7A 106.55(14) . .
N1 N2 N3 111.61(14) . .
C3A N3 N2 105.19(14) . .
N3 C3A N4 127.84(15) . .
N3 C3A C7A 109.60(15) . .
N4 C3A C7A 122.53(16) . .
C5 N4 C3A 119.60(14) . .
C5 N4 C4 119.99(15) . .
C3A N4 C4 120.37(15) . .
N4 C4 H41 113.0 . .
N4 C4 H42 109.5 . .
H41 C4 H42 108.8 . .
N4 C4 H43 104.9 . .
H41 C4 H43 110.1 . .
H42 C4 H43 110.5 . .
O5 C5 N4 122.25(16) . .
O5 C5 N6 120.74(17) . .
N4 C5 N6 117.01(15) . .
C7 N6 C5 126.23(15) . .
C7 N6 C6 117.87(15) . .
C5 N6 C6 115.89(15) . .
N6 C6 H61 108.6 . .
N6 C6 H62 107.1 . .
H61 C6 H62 109.4 . .
N6 C6 H63 113.0 . .
H61 C6 H63 107.5 . .
H62 C6 H63 111.2 . .
O7 C7 N6 120.56(16) . .
O7 C7 C7A 126.76(16) . .
N6 C7 C7A 112.68(14) . .
N1 C7A C3A 107.05(15) . .
N1 C7A C7 131.07(15) . .
C3A C7A C7 121.81(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O1W 2.0988(12) 2_666
Zn O1W 2.0988(12) .
Zn O2W 2.1192(13) .
Zn O2W 2.1193(13) 2_666
Zn N1P 2.1475(16) 2_666
Zn N1P 2.1475(16) .
O1W H11W 0.831(10) .
O1W H12W 0.833(9) .
O2W H21W 0.839(10) .
O2W H22W 0.837(10) .
N1P C6P 1.344(2) .
N1P C2P 1.346(2) .
C2P C3P 1.361(3) .
C2P H2P 0.9307 .
C3P C4P 1.394(3) .
C3P H3P 0.9715 .
C4P C5P 1.379(3) .
C4P S 1.755(2) .
C5P C6P 1.369(3) .
C5P H5P 0.9319 .
C6P H6P 0.9719 .
S C4Q 1.782(2) .
N1Q C2Q 1.292(4) .
N1Q C6Q 1.309(4) .
C2Q C3Q 1.377(4) .
C2Q H2Q 0.9474 .
C3Q C4Q 1.359(4) .
C3Q H3Q 0.9567 .
C4Q C5Q 1.367(4) .
C5Q C6Q 1.386(4) .
C5Q H5Q 0.9480 .
C6Q H6Q 0.9562 .
N1 N2 1.319(2) .
N1 C7A 1.359(2) .
N2 N3 1.365(2) .
N3 C3A 1.328(2) .
C3A N4 1.372(2) .
C3A C7A 1.375(2) .
N4 C5 1.366(2) .
N4 C4 1.463(2) .
C4 H41 1.0010 .
C4 H42 0.9820 .
C4 H43 0.9720 .
C5 O5 1.216(2) .
C5 N6 1.410(2) .
N6 C7 1.400(2) .
N6 C6 1.467(2) .
C6 H61 0.9563 .
C6 H62 0.9934 .
C6 H63 0.9897 .
C7 O7 1.228(2) .
C7 C7A 1.418(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11W N2 0.831(10) 1.977(11) 2.786(2) 164(2) 2_566
O1W H12W N1 0.833(9) 1.933(10) 2.7609(19) 172(2) .
O2W H21W N3 0.839(10) 1.920(10) 2.758(2) 177(2) 1_655
O2W H22W O7 0.837(10) 1.953(11) 2.7751(18) 167(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168327378
