#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/27/8102741.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_8102741
loop_
_publ_author_name
'Zhao, Ning'
'Lian, Zhaoxun'
'Liu, Ping'
_publ_section_title
;
 Crystal structure of tetraaquabis(pyridine-4-carboxamide-N)zinc(II)
 1,5-naphthalenedisulfonate --- isonicotinamide --- water (1:2:4),
 [Zn(H2O)4(C6H6N2O)2][C10H6S2O6] · 2C6H6N2O · 4H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              461
_journal_page_last               462
_journal_paper_doi               10.1524/ncrs.2010.0202
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety
'C12 H20 N4 O6 Zn, C10 H6 O6 S2, 2(C6 H6 N2 O), 4(H2 O)'
_chemical_formula_sum            'C34 H46 N8 O18 S2 Zn'
_chemical_formula_weight         984.28
_chemical_name_systematic
;
Tetraaqua-bis(pyridine-4-carboxamide-N) zinc(ii) 
1,5-Naphthalenedisulfonate tetrahydrate isonicotinamide clathrate
;
_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
_cell_angle_alpha                70.83(5)
_cell_angle_beta                 74.81(5)
_cell_angle_gamma                78.29(5)
_cell_formula_units_Z            1
_cell_length_a                   10.366(6)
_cell_length_b                   10.920(6)
_cell_length_c                   10.941(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1119.6(11)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean no
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Diffraction Ltd  CrysAlis CCD'
_diffrn_measurement_method       'a kappa geometry'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8855
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED, Oxford Diffraction Ltd.'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0322(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0422
_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)+(0.0891P)²+0.1643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                3590
_reflns_number_total             3956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3030.cff
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1119.6(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102741
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.0000 0.5000 0.03258(17) Uani 1 2 d S . .
S1 S 0.07280(4) 0.18506(4) 0.69140(5) 0.03704(18) Uani 1 1 d . . .
O1 O 0.19717(13) 0.21114(14) 0.71165(15) 0.0434(4) Uani 1 1 d . . .
O2 O -0.03818(14) 0.18552(15) 0.80381(14) 0.0462(4) Uani 1 1 d . . .
O3 O 0.09063(15) 0.06785(14) 0.65093(17) 0.0492(4) Uani 1 1 d . . .
O4 O 0.12079(16) 0.31351(14) 0.00136(16) 0.0487(4) Uani 1 1 d . . .
O5 O 0.41064(17) 0.86011(14) 0.05280(17) 0.0542(4) Uani 1 1 d . . .
OW1 O 0.44281(14) 0.17672(12) 0.54957(13) 0.0384(3) Uani 1 1 d . . .
H1A H 0.4668 0.2478 0.4919 0.046 Uiso 1 1 d R . .
H1B H 0.3623 0.1900 0.5937 0.046 Uiso 1 1 d R . .
OW2 O 0.33652(14) -0.08696(14) 0.64227(15) 0.0459(4) Uani 1 1 d . . .
H2A H 0.3434 -0.1329 0.7209 0.055 Uiso 1 1 d R . .
H2B H 0.2569 -0.0454 0.6402 0.055 Uiso 1 1 d R . .
OW3 O 0.1561(2) -0.4308(2) 0.9851(3) 0.0926(8) Uani 1 1 d . . .
H3A H 0.0755 -0.3925 0.9895 0.111 Uiso 1 1 d R . .
H3B H 0.1656 -0.5124 0.9953 0.111 Uiso 1 1 d R . .
OW4 O 0.3328(3) -0.2493(2) 0.8859(2) 0.0928(8) Uani 1 1 d . . .
H4A H 0.3437 -0.2055 0.9332 0.111 Uiso 1 1 d R . .
H4B H 0.2876 -0.3088 0.9168 0.111 Uiso 1 1 d R . .
N1 N 0.37318(16) 0.06581(15) 0.35885(16) 0.0356(4) Uani 1 1 d . . .
N2 N 0.0614(2) 0.1150(2) 0.0542(2) 0.0647(7) Uani 1 1 d . . .
H2C H 0.0139 0.1398 -0.0055 0.078 Uiso 1 1 calc R . .
H2D H 0.0668 0.0353 0.1035 0.078 Uiso 1 1 calc R . .
N3 N 0.4734(2) 0.42199(17) 0.3772(2) 0.0509(5) Uani 1 1 d . . .
N4 N 0.59072(19) 0.87637(17) 0.12029(18) 0.0447(4) Uani 1 1 d . . .
H4C H 0.5961 0.9549 0.0690 0.054 Uiso 1 1 calc R . .
H4D H 0.6479 0.8398 0.1703 0.054 Uiso 1 1 calc R . .
C1 C 0.3692(2) 0.18677(19) 0.2758(2) 0.0411(5) Uani 1 1 d . . .
H1 H 0.4223 0.2433 0.2810 0.049 Uiso 1 1 calc R . .
C2 C 0.2900(2) 0.23184(19) 0.1825(2) 0.0415(5) Uani 1 1 d . . .
H2 H 0.2896 0.3171 0.1268 0.050 Uiso 1 1 calc R . .
C3 C 0.21107(18) 0.14878(18) 0.17256(18) 0.0334(4) Uani 1 1 d . . .
C4 C 0.2160(2) 0.0232(2) 0.2575(2) 0.0432(5) Uani 1 1 d . . .
H4 H 0.1651 -0.0358 0.2535 0.052 Uiso 1 1 calc R . .
C5 C 0.2973(2) -0.0138(2) 0.3483(2) 0.0449(5) Uani 1 1 d . . .
H5 H 0.2994 -0.0985 0.4052 0.054 Uiso 1 1 calc R . .
C6 C 0.1257(2) 0.19871(19) 0.06982(19) 0.0390(4) Uani 1 1 d . . .
C7 C 0.02839(18) 0.31735(19) 0.55568(18) 0.0357(4) Uani 1 1 d . . .
C8 C 0.0091(2) 0.2875(2) 0.4511(2) 0.0456(5) Uani 1 1 d . . .
H8 H 0.0173 0.2006 0.4528 0.055 Uiso 1 1 calc R . .
C9 C -0.0231(3) 0.3880(2) 0.3403(2) 0.0507(5) Uani 1 1 d . . .
H9 H -0.0368 0.3669 0.2692 0.061 Uiso 1 1 calc R . .
C10 C -0.0344(2) 0.5152(2) 0.33574(19) 0.0419(5) Uani 1 1 d . . .
H10 H -0.0547 0.5803 0.2611 0.050 Uiso 1 1 calc R . .
C11 C -0.01582(18) 0.55044(19) 0.44351(18) 0.0340(4) Uani 1 1 d . . .
C12 C 0.4906(2) 0.67571(18) 0.21298(19) 0.0384(4) Uani 1 1 d . . .
C13 C 0.3684(2) 0.6268(2) 0.2606(3) 0.0537(6) Uani 1 1 d . . .
H13 H 0.2900 0.6779 0.2377 0.064 Uiso 1 1 calc R . .
C14 C 0.3652(3) 0.5015(2) 0.3422(3) 0.0622(7) Uani 1 1 d . . .
H14 H 0.2822 0.4699 0.3754 0.075 Uiso 1 1 calc R . .
C15 C 0.5899(2) 0.4694(2) 0.3304(2) 0.0502(5) Uani 1 1 d . . .
H15 H 0.6668 0.4152 0.3534 0.060 Uiso 1 1 calc R . .
C16 C 0.6037(2) 0.5949(2) 0.2492(2) 0.0464(5) Uani 1 1 d . . .
H16 H 0.6876 0.6246 0.2194 0.056 Uiso 1 1 calc R . .
C17 C 0.4952(2) 0.81234(18) 0.12232(19) 0.0382(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 0.0181 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'
O O 0.0492 0.0322 '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'
Zn Zn -1.5491 0.6778 '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
_geom_angle_publ_flag
OW1 Zn1 OW1 180.00(7) 2_656 . ?
OW1 Zn1 OW2 92.55(7) 2_656 2_656 ?
OW1 Zn1 OW2 87.45(7) . 2_656 ?
OW1 Zn1 OW2 87.45(7) 2_656 . ?
OW1 Zn1 OW2 92.55(7) . . ?
OW2 Zn1 OW2 180.00(9) 2_656 . ?
OW1 Zn1 N1 89.11(7) 2_656 . ?
OW1 Zn1 N1 90.89(7) . . ?
OW2 Zn1 N1 91.84(8) 2_656 . ?
OW2 Zn1 N1 88.16(8) . . ?
OW1 Zn1 N1 90.89(7) 2_656 2_656 ?
OW1 Zn1 N1 89.11(7) . 2_656 ?
OW2 Zn1 N1 88.16(8) 2_656 2_656 ?
OW2 Zn1 N1 91.84(8) . 2_656 ?
N1 Zn1 N1 180.0 . 2_656 ?
O2 S1 O3 112.09(11) . . ?
O2 S1 O1 112.54(10) . . ?
O3 S1 O1 112.85(10) . . ?
O2 S1 C7 106.81(10) . . ?
O3 S1 C7 105.86(10) . . ?
O1 S1 C7 106.08(10) . . ?
Zn1 OW1 H1A 119.3 . . ?
Zn1 OW1 H1B 117.4 . . ?
H1A OW1 H1B 110.7 . . ?
Zn1 OW2 H2A 122.6 . . ?
Zn1 OW2 H2B 117.8 . . ?
H2A OW2 H2B 111.5 . . ?
H3A OW3 H3B 115.6 . . ?
H4A OW4 H4B 121.6 . . ?
C5 N1 C1 117.31(17) . . ?
C5 N1 Zn1 121.15(13) . . ?
C1 N1 Zn1 121.53(13) . . ?
C6 N2 H2C 120.0 . . ?
C6 N2 H2D 120.0 . . ?
H2C N2 H2D 120.0 . . ?
C15 N3 C14 116.96(19) . . ?
C17 N4 H4C 120.0 . . ?
C17 N4 H4D 120.0 . . ?
H4C N4 H4D 120.0 . . ?
N1 C1 C2 123.04(18) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.28(18) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 117.77(18) . . ?
C4 C3 C6 123.40(18) . . ?
C2 C3 C6 118.83(17) . . ?
C5 C4 C3 119.25(19) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 123.35(19) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
O4 C6 N2 122.07(18) . . ?
O4 C6 C3 120.22(18) . . ?
N2 C6 C3 117.68(18) . . ?
C8 C7 C11 121.40(18) . 2_566 ?
C8 C7 S1 117.62(16) . . ?
C11 C7 S1 120.97(15) 2_566 . ?
C7 C8 C9 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.95(19) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C11 C11 C10 118.8(2) 2_566 . ?
C11 C11 C7 118.1(2) 2_566 2_566 ?
C10 C11 C7 123.12(18) . 2_566 ?
C16 C12 C13 118.17(19) . . ?
C16 C12 C17 123.01(19) . . ?
C13 C12 C17 118.80(19) . . ?
C14 C13 C12 118.5(2) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N3 C14 C13 124.0(2) . . ?
N3 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
N3 C15 C16 123.5(2) . . ?
N3 C15 H15 118.2 . . ?
C16 C15 H15 118.2 . . ?
C12 C16 C15 118.8(2) . . ?
C12 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
O5 C17 N4 122.70(18) . . ?
O5 C17 C12 119.40(18) . . ?
N4 C17 C12 117.90(18) . . ?
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
Zn1 OW1 2.1034(17) 2_656 ?
Zn1 OW1 2.1034(17) . ?
Zn1 OW2 2.120(2) 2_656 ?
Zn1 OW2 2.120(2) . ?
Zn1 N1 2.1403(19) . ?
Zn1 N1 2.1403(19) 2_656 ?
S1 O2 1.4479(18) . ?
S1 O3 1.4498(18) . ?
S1 O1 1.4602(16) . ?
S1 C7 1.784(2) . ?
O4 C6 1.230(3) . ?
O5 C17 1.233(3) . ?
OW1 H1A 0.8583 . ?
OW1 H1B 0.8578 . ?
OW2 H2A 0.8548 . ?
OW2 H2B 0.8597 . ?
OW3 H3A 0.8521 . ?
OW3 H3B 0.8493 . ?
OW4 H4A 0.8507 . ?
OW4 H4B 0.8078 . ?
N1 C5 1.333(3) . ?
N1 C1 1.335(3) . ?
N2 C6 1.311(3) . ?
N2 H2C 0.8600 . ?
N2 H2D 0.8600 . ?
N3 C15 1.320(3) . ?
N3 C14 1.330(3) . ?
N4 C17 1.315(3) . ?
N4 H4C 0.8600 . ?
N4 H4D 0.8600 . ?
C1 C2 1.380(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(3) . ?
C3 C6 1.505(3) . ?
C4 C5 1.377(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C7 C8 1.359(3) . ?
C7 C11 1.426(3) 2_566 ?
C8 C9 1.405(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.355(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.423(3) . ?
C10 H10 0.9300 . ?
C11 C11 1.421(4) 2_566 ?
C11 C7 1.426(3) 2_566 ?
C12 C16 1.379(3) . ?
C12 C13 1.381(3) . ?
C12 C17 1.498(3) . ?
C13 C14 1.368(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.379(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
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
OW1 H1A N3 0.86 1.91 2.747(3) 165.5 .
OW1 H1B O1 0.86 1.88 2.730(3) 171.8 .
OW2 H2A OW4 0.85 1.83 2.668(3) 168.3 .
OW2 H2B O3 0.86 1.91 2.756(3) 168.8 .
OW3 H3A O4 0.85 2.03 2.883(3) 175.6 2_556
OW3 H3B O4 0.85 2.02 2.831(3) 158.7 1_546
OW4 H4A O5 0.85 2.00 2.830(3) 164.7 1_546
OW4 H4B OW3 0.81 1.93 2.735(3) 171.2 .
N2 H2C O2 0.86 2.17 2.989(3) 160.1 1_554
N2 H2D O2 0.86 2.34 3.165(3) 162.0 2_556
N4 H4C O5 0.86 2.02 2.879(3) 174.3 2_675
N4 H4D O1 0.86 2.19 3.040(3) 167.8 2_666
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168344228
