#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/27/8102705.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_8102705
loop_
_publ_author_name
'Zhaoxun Lian'
'Ning Zhao'
'Ping Liu'
_publ_section_title
;
 Crystal structure of trans-tetraaquabis(nicotinamide)zinc(II)
 4,4'-biphenyldisulfonate, [Zn(H2O)4(C6H6N2O)2][C12H8S2O6]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              379
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C12 H20 N4 O6 Zn, C12 H8 O6 S2 '
_chemical_formula_sum            'C24 H28 N4 O12 S2 Zn'
_chemical_formula_weight         693.99
_chemical_name_systematic
;
trans-tetraaqua-bis(nicotinamide) zinc(ii) 
4,4'-biphenyldisulfonate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.185(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6271(3)
_cell_length_b                   6.85580(10)
_cell_length_c                   15.0743(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1409.50(5)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6185
_diffrn_reflns_theta_full        67.43
_diffrn_reflns_theta_max         67.43
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.228
_exptl_absorpt_correction_T_max  0.355
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED, Oxford Diffraction Ltd.'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0241(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0437
_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)+(0.0984P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                2077
_reflns_number_total             2462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2979.cff
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2/c
_cod_database_code               8102705
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_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 0.0291(2) Uani 1 2 d S . .
S1 S 0.32522(4) 0.50130(6) 0.18954(4) 0.0318(2) Uani 1 1 d . . .
O1 O 0.03671(10) 0.0863(3) 0.40382(11) 0.0502(5) Uani 1 1 d . . .
O2 O 0.31674(11) 0.3262(3) 0.13062(13) 0.0536(5) Uani 1 1 d . . .
O3 O 0.40079(12) 0.4852(2) 0.28516(14) 0.0443(4) Uani 1 1 d . . .
O4 O 0.33053(11) 0.6792(3) 0.13849(13) 0.0546(5) Uani 1 1 d . . .
OW1 O 0.52056(10) -0.2451(3) 0.42170(13) 0.0560(5) Uani 1 1 d . . .
H1A H 0.4756 -0.3243 0.3897 0.067 Uiso 1 1 d R . .
H1B H 0.5700 -0.2566 0.4043 0.067 Uiso 1 1 d R . .
OW2 O 0.51951(10) 0.1905(3) 0.39359(12) 0.0532(5) Uani 1 1 d . . .
H2C H 0.4787 0.2827 0.3690 0.064 Uiso 1 1 d R . .
H2D H 0.5745 0.2197 0.3891 0.064 Uiso 1 1 d R . .
N1 N 0.35118(13) -0.0084(2) 0.41777(13) 0.0296(4) Uani 1 1 d . . .
N2 N 0.12651(11) -0.1127(3) 0.52423(11) 0.0379(4) Uani 1 1 d . . .
H2A H 0.0824 -0.1166 0.5495 0.046 Uiso 1 1 calc R . .
H2B H 0.1805 -0.1759 0.5498 0.046 Uiso 1 1 calc R . .
C1 C 0.28313(16) -0.0060(2) 0.45692(15) 0.0288(5) Uani 1 1 d . . .
H1 H 0.3012 -0.0032 0.5227 0.035 Uiso 1 1 calc R . .
C2 C 0.18687(16) -0.0076(2) 0.39987(16) 0.0285(5) Uani 1 1 d . . .
C3 C 0.16003(16) -0.0095(2) 0.29912(15) 0.0327(5) Uani 1 1 d . . .
H3 H 0.0941 -0.0046 0.2604 0.039 Uiso 1 1 calc R . .
C4 C 0.22912(16) -0.0183(3) 0.25874(15) 0.0341(5) Uani 1 1 d . . .
H4 H 0.2127 -0.0247 0.1932 0.041 Uiso 1 1 calc R . .
C5 C 0.32387(17) -0.0173(3) 0.32007(15) 0.0324(5) Uani 1 1 d . . .
H5 H 0.3731 -0.0230 0.2948 0.039 Uiso 1 1 calc R . .
C6 C 0.11097(15) -0.0067(2) 0.44407(15) 0.0316(5) Uani 1 1 d . . .
C7 C 0.21805(16) 0.5152(2) 0.21210(17) 0.0309(5) Uani 1 1 d . . .
C8 C 0.21607(17) 0.4765(3) 0.30380(17) 0.0353(5) Uani 1 1 d . . .
H8 H 0.2740 0.4472 0.3538 0.042 Uiso 1 1 calc R . .
C9 C 0.13131(17) 0.4819(3) 0.31897(16) 0.0356(5) Uani 1 1 d . . .
H9 H 0.1297 0.4577 0.3791 0.043 Uiso 1 1 calc R . .
C10 C 0.04557(15) 0.5248(3) 0.24230(16) 0.0323(5) Uani 1 1 d . . .
C11 C 0.04993(13) 0.5689(3) 0.15023(14) 0.0362(5) Uani 1 1 d . . .
H11 H -0.0075 0.6016 0.1003 0.043 Uiso 1 1 calc R . .
C12 C 0.13436(14) 0.5640(3) 0.13482(14) 0.0355(5) Uani 1 1 d . . .
H12 H 0.1370 0.5919 0.0754 0.043 Uiso 1 1 calc R . .
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
N1 Zn1 N1 180.00(6) 3_656 . ?
N1 Zn1 OW1 88.57(6) 3_656 3_656 ?
N1 Zn1 OW1 91.43(6) . 3_656 ?
N1 Zn1 OW1 91.43(6) 3_656 . ?
N1 Zn1 OW1 88.57(6) . . ?
OW1 Zn1 OW1 180.0 3_656 . ?
N1 Zn1 OW2 92.01(6) 3_656 . ?
N1 Zn1 OW2 87.99(6) . . ?
OW1 Zn1 OW2 91.00(7) 3_656 . ?
OW1 Zn1 OW2 89.00(7) . . ?
N1 Zn1 OW2 87.99(6) 3_656 3_656 ?
N1 Zn1 OW2 92.01(6) . 3_656 ?
OW1 Zn1 OW2 89.00(7) 3_656 3_656 ?
OW1 Zn1 OW2 91.00(7) . 3_656 ?
OW2 Zn1 OW2 180.000(1) . 3_656 ?
O4 S1 O3 114.56(10) . . ?
O4 S1 O2 111.86(14) . . ?
O3 S1 O2 113.58(10) . . ?
O4 S1 C7 106.48(9) . . ?
O3 S1 C7 103.07(11) . . ?
O2 S1 C7 106.26(9) . . ?
Zn1 OW1 H1A 125.4 . . ?
Zn1 OW1 H1B 123.0 . . ?
H1A OW1 H1B 109.3 . . ?
Zn1 OW2 H2C 120.5 . . ?
Zn1 OW2 H2D 125.4 . . ?
H2C OW2 H2D 108.8 . . ?
C1 N1 C5 120.01(18) . . ?
C1 N1 Zn1 121.72(14) . . ?
C5 N1 Zn1 118.28(14) . . ?
C6 N2 H2A 120.0 . . ?
C6 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
N1 C1 C2 119.3(2) . . ?
N1 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 C6 119.1(2) . . ?
C3 C2 C6 121.0(2) . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 115.9(2) . . ?
C3 C4 H4 122.1 . . ?
C5 C4 H4 122.1 . . ?
C4 C5 N1 123.8(2) . . ?
C4 C5 H5 118.1 . . ?
N1 C5 H5 118.1 . . ?
O1 C6 N2 123.9(2) . . ?
O1 C6 C2 117.10(19) . . ?
N2 C6 C2 119.01(17) . . ?
C12 C7 C8 122.6(2) . . ?
C12 C7 S1 115.84(18) . . ?
C8 C7 S1 121.51(18) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 118.3(2) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C9 C10 C10 118.4(3) . 2 ?
C9 C10 C11 120.10(19) . . ?
C10 C10 C11 121.5(2) 2 . ?
C12 C11 C10 121.74(18) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C7 116.66(19) . . ?
C11 C12 H12 121.7 . . ?
C7 C12 H12 121.7 . . ?
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 N1 2.0804(18) 3_656 ?
Zn1 N1 2.0804(18) . ?
Zn1 OW1 2.1360(15) 3_656 ?
Zn1 OW1 2.1360(15) . ?
Zn1 OW2 2.1659(15) . ?
Zn1 OW2 2.1659(15) 3_656 ?
S1 O4 1.4591(18) . ?
S1 O3 1.4697(19) . ?
S1 O2 1.4717(17) . ?
S1 C7 1.723(2) . ?
O1 C6 1.216(2) . ?
OW1 H1A 0.8555 . ?
OW1 H1B 0.8575 . ?
OW2 H2C 0.8567 . ?
OW2 H2D 0.8553 . ?
N1 C1 1.328(3) . ?
N1 C5 1.381(3) . ?
N2 C6 1.357(3) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
C1 C2 1.359(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.425(3) . ?
C2 C6 1.487(3) . ?
C3 C4 1.357(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C7 C12 1.392(3) . ?
C7 C8 1.418(3) . ?
C8 C9 1.340(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(3) . ?
C9 H9 0.9300 . ?
C10 C10 1.434(4) 2 ?
C10 C11 1.444(3) . ?
C11 C12 1.337(3) . ?
C11 H11 0.9300 . ?
C12 H12 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 O3 0.86 2.03 2.850(2) 159.0 1_545
OW1 H1B O4 0.86 1.85 2.6955(19) 171.0 2_645
OW2 H2C O3 0.86 1.94 2.778(2) 164.0 .
OW2 H2D O2 0.86 1.87 2.7142(19) 169.5 2_655
N2 H2A O1 0.86 2.11 2.963(2) 170.3 3_556
N2 H2B O2 0.86 2.18 3.038(2) 173.3 4_556
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168344224
