#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/99/2209994.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209994
loop_
_publ_author_name
'Silva, Luiz Everson da'
'Joussef, Antonio Carlos'
'Foro, Sabine'
'Schmidt, Boris'
_publ_section_title
Aquabis[4-nitro-N-(quinolin-8-yl)benzenesulfonamidato-κ²N,N']zinc(II)
_journal_coeditor_code           SA2012
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1773
_journal_page_last               m1775
_journal_paper_doi               10.1107/S1600536806025530
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C15 H10 N3 O4 S)2 (H2 O)]'
_chemical_formula_moiety         'C30 H22 N6 O9 S2 Zn'
_chemical_formula_sum            'C30 H22 N6 O9 S2 Zn'
_chemical_formula_weight         740.03
_chemical_name_systematic
;
Aquabis[4-nitro-N-(quinolin-8-yl)benzenesulfonamidato-κ²N,N']zinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 106.94(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.407(6)
_cell_length_b                   10.1200(10)
_cell_length_c                   10.3420(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      18.68
_cell_measurement_theta_min      4.63
_cell_volume                     3144.5(8)
_computing_cell_refinement
;
CAD-4/PC Software
;
_computing_data_collection
;
CAD-4/PC Software (Nonius, 1996)
;
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3477
_diffrn_reflns_theta_full        66.94
_diffrn_reflns_theta_max         66.94
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.890
_exptl_absorpt_correction_T_max  0.8690
_exptl_absorpt_correction_T_min  0.3260
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.742
_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     221
_refine_ls_number_reflns         2798
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0708P)²+2.3429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                2319
_reflns_number_total             2798
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sa2012.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209994
_cod_database_fobs_code          2209994
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.40451(9) 0.2533(3) 0.6722(3) 0.0436(6) Uani d . 1
C C2 0.36113(9) 0.2896(3) 0.6624(3) 0.0554(7) Uani d . 1
H H2 0.3477 0.2569 0.7249 0.066 Uiso calc R 1
C C3 0.33719(11) 0.3749(4) 0.5600(4) 0.0725(10) Uani d . 1
H H3 0.3082 0.3978 0.5565 0.087 Uiso calc R 1
C C4 0.35513(11) 0.4248(4) 0.4660(4) 0.0724(9) Uani d . 1
H H4 0.3387 0.4817 0.3995 0.087 Uiso calc R 1
C C5 0.39881(11) 0.3899(3) 0.4699(3) 0.0605(8) Uani d . 1
C C6 0.41924(14) 0.4331(4) 0.3736(4) 0.0805(11) Uani d . 1
H H6 0.4037 0.4866 0.3023 0.097 Uiso calc R 1
C C7 0.46150(15) 0.3966(4) 0.3849(4) 0.0871(12) Uani d . 1
H H7 0.4750 0.4246 0.3207 0.105 Uiso calc R 1
C C8 0.48497(12) 0.3176(3) 0.4916(3) 0.0637(8) Uani d . 1
H H8 0.5143 0.2954 0.4983 0.076 Uiso calc R 1
C C9 0.42398(9) 0.3059(3) 0.5742(3) 0.0442(6) Uani d . 1
C C10 0.37083(9) 0.0004(3) 0.8167(3) 0.0468(6) Uani d . 1
C C11 0.37360(11) -0.0968(4) 0.7264(3) 0.0628(8) Uani d . 1
H H11 0.3988 -0.1023 0.6965 0.075 Uiso calc R 1
C C12 0.33944(11) -0.1863(3) 0.6798(4) 0.0648(8) Uani d . 1
H H12 0.3411 -0.2526 0.6192 0.078 Uiso calc R 1
C C13 0.30317(11) -0.1742(3) 0.7255(4) 0.0614(8) Uani d . 1
C C14 0.29896(11) -0.0789(4) 0.8133(5) 0.0777(11) Uani d . 1
H H14 0.2734 -0.0735 0.8410 0.093 Uiso calc R 1
C C15 0.33344(10) 0.0100(3) 0.8608(4) 0.0655(8) Uani d . 1
H H15 0.3315 0.0755 0.9219 0.079 Uiso calc R 1
N N1 0.43226(7) 0.1686(2) 0.7663(2) 0.0455(5) Uani d . 1
N N2 0.46693(7) 0.2726(2) 0.5846(2) 0.0455(5) Uani d . 1
N N3 0.26619(12) -0.2688(4) 0.6761(4) 0.0890(10) Uani d . 1
O O1 0.45193(7) 0.0251(3) 0.9610(2) 0.0712(7) Uani d . 1
O O2 0.40087(8) 0.2072(3) 0.9628(2) 0.0743(7) Uani d . 1
O O3 0.27091(11) -0.3617(3) 0.6082(4) 0.1025(10) Uani d . 1
O O4 0.23188(13) -0.2467(4) 0.7030(6) 0.162(2) Uani d . 1
S S1 0.41644(2) 0.10887(8) 0.88615(6) 0.0525(2) Uani d . 1
Zn Zn1 0.5000 0.15567(5) 0.7500 0.04268(17) Uani d S 1
O O1W 0.5000 -0.0430(3) 0.7500 0.0674(8) Uani d SD 1
H H1W 0.5201(8) -0.093(3) 0.803(3) 0.081 Uiso d D 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 N1 . . 127.9(3) ?
C2 C1 C9 . . 117.6(3) ?
N1 C1 C9 . . 114.4(2) ?
C1 C2 C3 . . 121.1(3) ?
C1 C2 H2 . . 119.4 ?
C3 C2 H2 . . 119.4 ?
C4 C3 C2 . . 121.9(3) ?
C4 C3 H3 . . 119.1 ?
C2 C3 H3 . . 119.1 ?
C3 C4 C5 . . 119.5(3) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
C6 C5 C4 . . 123.1(3) ?
C6 C5 C9 . . 117.2(3) ?
C4 C5 C9 . . 119.7(3) ?
C7 C6 C5 . . 119.7(3) ?
C7 C6 H6 . . 120.2 ?
C5 C6 H6 . . 120.2 ?
C6 C7 C8 . . 120.5(3) ?
C6 C7 H7 . . 119.7 ?
C8 C7 H7 . . 119.7 ?
N2 C8 C7 . . 122.2(3) ?
N2 C8 H8 . . 118.9 ?
C7 C8 H8 . . 118.9 ?
N2 C9 C5 . . 121.8(3) ?
N2 C9 C1 . . 118.0(2) ?
C5 C9 C1 . . 120.2(3) ?
C11 C10 C15 . . 120.1(3) ?
C11 C10 S1 . . 120.8(2) ?
C15 C10 S1 . . 119.0(2) ?
C10 C11 C12 . . 120.7(3) ?
C10 C11 H11 . . 119.7 ?
C12 C11 H11 . . 119.7 ?
C13 C12 C11 . . 117.7(3) ?
C13 C12 H12 . . 121.2 ?
C11 C12 H12 . . 121.2 ?
C14 C13 C12 . . 123.5(3) ?
C14 C13 N3 . . 118.2(3) ?
C12 C13 N3 . . 118.4(3) ?
C13 C14 C15 . . 118.8(3) ?
C13 C14 H14 . . 120.6 ?
C15 C14 H14 . . 120.6 ?
C10 C15 C14 . . 119.3(3) ?
C10 C15 H15 . . 120.3 ?
C14 C15 H15 . . 120.3 ?
C1 N1 S1 . . 120.38(18) ?
C1 N1 Zn1 . . 114.03(17) ?
S1 N1 Zn1 . . 124.86(12) ?
C8 N2 C9 . . 118.6(2) ?
C8 N2 Zn1 . . 124.8(2) ?
C9 N2 Zn1 . . 116.63(17) ?
O3 N3 O4 . . 123.1(4) ?
O3 N3 C13 . . 119.2(3) ?
O4 N3 C13 . . 117.7(4) ?
O1 S1 O2 . . 116.43(15) ?
O1 S1 N1 . . 106.07(12) ?
O2 S1 N1 . . 113.60(15) ?
O1 S1 C10 . . 105.10(15) ?
O2 S1 C10 . . 106.53(13) ?
N1 S1 C10 . . 108.58(12) ?
O1W Zn1 N2 . 2_656 124.48(6) ?
O1W Zn1 N2 . . 124.48(6) y
N2 Zn1 N2 2_656 . 111.04(12) y
O1W Zn1 N1 . . 93.44(6) y
N2 Zn1 N1 2_656 . 99.52(8) y
N2 Zn1 N1 . . 76.51(8) y
O1W Zn1 N1 . 2_656 93.44(6) ?
N2 Zn1 N1 2_656 2_656 76.51(8) ?
N2 Zn1 N1 . 2_656 99.52(9) ?
N1 Zn1 N1 . 2_656 173.12(12) y
Zn1 O1W H1W . . 125.7(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.386(4) ?
C1 N1 . 1.395(3) ?
C1 C9 . 1.430(4) ?
C2 C3 . 1.403(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.355(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.406(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.402(5) ?
C5 C9 . 1.419(4) ?
C6 C7 . 1.349(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.388(5) ?
C7 H7 . 0.9300 ?
C8 N2 . 1.331(4) ?
C8 H8 . 0.9300 ?
C9 N2 . 1.364(4) ?
C10 C11 . 1.377(4) ?
C10 C15 . 1.382(4) ?
C10 S1 . 1.781(3) ?
C11 C12 . 1.379(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.360(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.357(5) ?
C13 N3 . 1.477(4) ?
C14 C15 . 1.383(5) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
N1 S1 . 1.583(2) ?
N1 Zn1 . 2.187(2) y
N2 Zn1 . 2.091(2) y
N3 O3 . 1.208(4) ?
N3 O4 . 1.209(5) ?
O1 S1 . 1.435(2) ?
O2 S1 . 1.443(2) ?
Zn1 O1W . 2.011(3) y
Zn1 N2 2_656 2.091(2) ?
Zn1 N1 2_656 2.187(2) ?
O1W H1W . 0.867(16) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1W O1 5_657 0.867(16) 2.44(3) 2.935(2) 117(3)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
N1 C1 C2 C3 . -179.0(3)
C9 C1 C2 C3 . 0.0(4)
C1 C2 C3 C4 . 0.4(5)
C2 C3 C4 C5 . 0.5(6)
C3 C4 C5 C6 . 177.5(4)
C3 C4 C5 C9 . -1.7(5)
C4 C5 C6 C7 . 179.3(4)
C9 C5 C6 C7 . -1.5(6)
C5 C6 C7 C8 . -0.5(7)
C6 C7 C8 N2 . 1.4(7)
C6 C5 C9 N2 . 2.8(5)
C4 C5 C9 N2 . -177.9(3)
C6 C5 C9 C1 . -177.1(3)
C4 C5 C9 C1 . 2.1(4)
C2 C1 C9 N2 . 178.8(2)
N1 C1 C9 N2 . -2.1(3)
C2 C1 C9 C5 . -1.2(4)
N1 C1 C9 C5 . 177.9(2)
C15 C10 C11 C12 . -0.5(5)
S1 C10 C11 C12 . 175.6(3)
C10 C11 C12 C13 . 0.4(5)
C11 C12 C13 C14 . 0.3(6)
C11 C12 C13 N3 . 179.7(3)
C12 C13 C14 C15 . -0.9(6)
N3 C13 C14 C15 . 179.7(4)
C11 C10 C15 C14 . -0.1(5)
S1 C10 C15 C14 . -176.2(3)
C13 C14 C15 C10 . 0.8(6)
C2 C1 N1 S1 . -4.4(4)
C9 C1 N1 S1 . 176.57(18)
C2 C1 N1 Zn1 . -175.1(2)
C9 C1 N1 Zn1 . 5.9(3)
C7 C8 N2 C9 . -0.2(5)
C7 C8 N2 Zn1 . -179.1(3)
C5 C9 N2 C8 . -2.0(4)
C1 C9 N2 C8 . 178.0(3)
C5 C9 N2 Zn1 . 177.0(2)
C1 C9 N2 Zn1 . -3.0(3)
C14 C13 N3 O3 . -173.1(4)
C12 C13 N3 O3 . 7.5(6)
C14 C13 N3 O4 . 9.0(7)
C12 C13 N3 O4 . -170.4(5)
C1 N1 S1 O1 . 178.7(2)
Zn1 N1 S1 O1 . -11.6(2)
C1 N1 S1 O2 . -52.1(2)
Zn1 N1 S1 O2 . 117.56(16)
C1 N1 S1 C10 . 66.2(2)
Zn1 N1 S1 C10 . -124.11(15)
C11 C10 S1 O1 . -62.6(3)
C15 C10 S1 O1 . 113.6(3)
C11 C10 S1 O2 . 173.3(3)
C15 C10 S1 O2 . -10.5(3)
C11 C10 S1 N1 . 50.6(3)
C15 C10 S1 N1 . -133.3(3)
C8 N2 Zn1 O1W . -91.6(3)
C9 N2 Zn1 O1W . 89.46(18)
C8 N2 Zn1 N2 2_656 88.4(3)
C9 N2 Zn1 N2 2_656 -90.54(18)
C8 N2 Zn1 N1 . -176.5(3)
C9 N2 Zn1 N1 . 4.62(18)
C8 N2 Zn1 N1 2_656 9.3(3)
C9 N2 Zn1 N1 2_656 -169.64(18)
C1 N1 Zn1 O1W . -130.31(17)
S1 N1 Zn1 O1W . 59.45(15)
C1 N1 Zn1 N2 2_656 103.87(18)
S1 N1 Zn1 N2 2_656 -66.36(17)
C1 N1 Zn1 N2 . -5.64(17)
S1 N1 Zn1 N2 . -175.88(17)
C1 N1 Zn1 N1 2_656 49.69(17)
S1 N1 Zn1 N1 2_656 -120.55(15)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168309003
