#------------------------------------------------------------------------------
#$Date: 2019-06-29 07:07:33 +0300 (Sat, 29 Jun 2019) $
#$Revision: 216640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021693.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_2021693
loop_
_publ_author_name
'Bomfim Filho, Lucius Flavius Ourives'
'Rocha, Cleidivania'
'Rodrigues, Bernardo Lages'
'Beraldo, Heloisa'
'Teixeira, Leticia Regina'
_publ_section_title
;
 Synthesis, crystal structure and studies on the interaction with albumin
 of a new silver(I) complex based on 2-(4-nitrobenzenesulfonamido)benzoic
 acid
;
_journal_coeditor_code           QS3085
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1011
_journal_page_last               1020
_journal_paper_doi               10.1107/S2053229619008593
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ag (C13 H9 N2 O6 S)]'
_chemical_formula_moiety         'C13 H9 Ag N2 O6 S'
_chemical_formula_sum            'C13 H9 Ag N2 O6 S'
_chemical_formula_weight         429.15
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.864(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9216(7)
_cell_length_b                   5.2391(2)
_cell_length_c                   13.0860(4)
_cell_measurement_reflns_used    8451
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6970
_cell_measurement_theta_min      3.1120
_cell_volume                     1365.08(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Rigaku Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.499
_diffrn_reflns_theta_min         3.069
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_description       irregular
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.783
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0311P)²+1.0461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                2723
_reflns_number_total             3553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qs3085sup1.cif
_cod_data_source_block           AgL
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021693
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_occupancy
Ag Ag1 0.45005(2) 1.02405(5) 0.25327(2) 0.04349(10) Uani d 1
S S1 0.23113(4) 0.89424(14) 0.01834(6) 0.03421(18) Uani d 1
O O1 0.47283(10) 0.3610(4) 0.13073(16) 0.0406(5) Uani d 1
O O2 0.41107(11) 0.7127(4) 0.14202(16) 0.0445(5) Uani d 1
O O3 0.23823(11) 1.0962(4) 0.09090(18) 0.0451(6) Uani d 1
O O4 0.21229(12) 0.9467(4) -0.08584(18) 0.0482(6) Uani d 1
O O5 0.05200(13) 0.0407(5) 0.2615(2) 0.0599(7) Uani d 1
O O6 -0.00680(14) 0.0579(5) 0.1205(2) 0.0663(8) Uani d 1
N N1 0.30383(12) 0.7539(5) 0.02430(19) 0.0351(6) Uani d 1
H H1N 0.33012 0.786538 0.075391 0.042 Uiso d 1
N N2 0.04063(14) 0.1248(5) 0.1763(2) 0.0448(7) Uani d 1
C C1 0.42645(14) 0.5073(5) 0.0991(2) 0.0315(6) Uani d 1
C C2 0.38807(13) 0.4301(5) 0.0032(2) 0.0282(6) Uani d 1
C C3 0.32950(14) 0.5556(5) -0.0338(2) 0.0299(6) Uani d 1
C C4 0.29988(17) 0.4801(6) -0.1271(2) 0.0420(8) Uani d 1
H H4 0.261568 0.563509 -0.152159 0.05 Uiso calc 1
C C5 0.32676(17) 1.2170(6) 0.3173(2) 0.0450(8) Uani d 1
H H5 0.306998 1.262994 0.254646 0.054 Uiso calc 1
C C6 0.38302(17) 1.3464(6) 0.3546(2) 0.0420(8) Uani d 1
H H6 0.400465 1.482049 0.318074 0.05 Uiso calc 1
C C7 0.41304(15) 1.2716(5) 0.4467(2) 0.0358(7) Uani d 1
H H7 0.450893 1.358491 0.471398 0.043 Uiso calc 1
C C8 0.17263(14) 0.6715(5) 0.0643(2) 0.0309(6) Uani d 1
C C9 0.17305(15) 0.6189(6) 0.1683(2) 0.0376(7) Uani d 1
H H9 0.202846 0.703349 0.212837 0.045 Uiso calc 1
C C10 0.12919(16) 0.4414(6) 0.2050(2) 0.0385(7) Uani d 1
H H10 0.128829 0.403094 0.274379 0.046 Uiso calc 1
C C11 0.08587(14) 0.3220(6) 0.1366(2) 0.0347(7) Uani d 1
C C12 0.08370(15) 0.3743(6) 0.0338(2) 0.0409(7) Uani d 1
H H12 0.053164 0.291552 -0.01005 0.049 Uiso calc 1
C C13 0.12790(16) 0.5524(6) -0.0029(2) 0.0397(7) Uani d 1
H H13 0.127533 0.591882 -0.072238 0.048 Uiso calc 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.0000 5.0000 1.0000 0.239972
-4.0000 0.0000 5.0000 0.125091
0.0000 0.0000 -1.0000 0.031824
0.0000 0.0000 1.0000 0.033147
-5.0000 -5.0000 2.0000 0.257344
5.0000 2.0000 -2.0000 0.226170
5.0000 0.0000 -1.0000 0.179850
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
O1 Ag1 O2 2_655 . 111.09(8)
O1 Ag1 O1 2_655 1_565 124.83(6)
O2 Ag1 O1 . 1_565 99.39(8)
O1 Ag1 C6 2_655 . 104.70(9)
O2 Ag1 C6 . . 128.73(10)
O1 Ag1 C6 1_565 . 88.52(9)
O1 Ag1 Ag1 2_655 2_655 85.46(6)
O2 Ag1 Ag1 . 2_655 137.59(6)
O1 Ag1 Ag1 1_565 2_655 44.04(5)
C6 Ag1 Ag1 . 2_655 79.27(8)
O1 Ag1 Ag1 2_655 2_645 47.72(5)
O2 Ag1 Ag1 . 2_645 67.17(5)
O1 Ag1 Ag1 1_565 2_645 115.69(5)
C6 Ag1 Ag1 . 2_645 150.14(7)
Ag1 Ag1 Ag1 2_655 2_645 105.420(14)
O3 S1 O3 1 . 0.00(18)
O3 S1 O4 1 . 120.67(14)
O3 S1 O4 . . 120.67(14)
O3 S1 N1 1 . 103.59(13)
O3 S1 N1 . . 103.59(13)
O4 S1 N1 . . 109.82(14)
O3 S1 C8 1 . 108.40(14)
O3 S1 C8 . . 108.40(14)
O4 S1 C8 . . 107.19(14)
N1 S1 C8 . . 106.35(13)
C1 O1 Ag1 . 2_645 117.37(19)
C1 O1 Ag1 . 1_545 120.41(18)
Ag1 O1 Ag1 2_645 1_545 88.24(7)
C1 O2 Ag1 . . 143.8(2)
O3 O3 S1 1 . 0(10)
C3 N1 S1 . . 130.8(2)
C3 N1 H1N . . 110.5
S1 N1 H1N . . 118.1
O5 N2 O6 . . 124.1(3)
O5 N2 C11 . . 118.6(3)
O6 N2 C11 . . 117.3(3)
O2 C1 O1 . . 124.2(3)
O2 C1 C2 . . 118.6(3)
O1 C1 C2 . . 117.3(3)
C7 C2 C3 4_575 . 118.5(3)
C7 C2 C1 4_575 . 117.9(3)
C3 C2 C1 . . 123.6(3)
N1 C3 C4 . . 122.4(3)
N1 C3 C2 . . 118.3(2)
C4 C3 C2 . . 119.3(3)
C5 C4 C3 4_575 . 120.8(3)
C5 C4 H4 4_575 . 119.6
C3 C4 H4 . . 119.6
C4 C5 C6 4_576 . 120.3(3)
C4 C5 H5 4_576 . 119.9
C6 C5 H5 . . 119.9
C7 C6 C5 . . 119.3(3)
C7 C6 Ag1 . . 92.67(19)
C5 C6 Ag1 . . 85.7(2)
C7 C6 H6 . . 120.3
C5 C6 H6 . . 120.3
Ag1 C6 H6 . . 91.6
C6 C7 C2 . 4_576 121.7(3)
C6 C7 H7 . . 119.1
C2 C7 H7 4_576 . 119.1
C13 C8 C9 . . 121.2(3)
C13 C8 S1 . . 120.0(2)
C9 C8 S1 . . 118.7(2)
C10 C9 C8 . . 119.6(3)
C10 C9 H9 . . 120.2
C8 C9 H9 . . 120.2
C9 C10 C11 . . 118.3(3)
C9 C10 H10 . . 120.8
C11 C10 H10 . . 120.8
C12 C11 C10 . . 123.1(3)
C12 C11 N2 . . 118.9(3)
C10 C11 N2 . . 117.9(3)
C11 C12 C13 . . 118.5(3)
C11 C12 H12 . . 120.8
C13 C12 H12 . . 120.8
C8 C13 C12 . . 119.3(3)
C8 C13 H13 . . 120.4
C12 C13 H13 . . 120.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 O1 2_655 2.290(2)
Ag1 O2 . 2.304(2)
Ag1 O1 1_565 2.437(2)
Ag1 C6 . 2.551(3)
Ag1 Ag1 2_655 3.2926(3)
Ag1 Ag1 2_645 3.2926(3)
S1 O3 1 1.426(2)
S1 O3 . 1.426(2)
S1 O4 . 1.429(2)
S1 N1 . 1.624(2)
S1 C8 . 1.768(3)
O1 C1 . 1.260(3)
O2 C1 . 1.256(3)
O3 O3 1 0.000(4)
O5 N2 . 1.214(4)
O6 N2 . 1.226(4)
N1 C3 . 1.394(4)
N1 H1N . 0.8531
N2 C11 . 1.476(4)
C1 C2 . 1.504(4)
C2 C7 4_575 1.391(4)
C2 C3 . 1.411(4)
C3 C4 . 1.396(4)
C4 C5 4_575 1.381(5)
C4 H4 . 0.93
C5 C6 . 1.385(5)
C5 H5 . 0.93
C6 C7 . 1.385(4)
C6 H6 . 0.93
C7 H7 . 0.93
C8 C13 . 1.380(4)
C8 C9 . 1.389(4)
C9 C10 . 1.373(4)
C9 H9 . 0.93
C10 C11 . 1.373(4)
C10 H10 . 0.93
C11 C12 . 1.372(4)
C12 C13 . 1.381(4)
C12 H12 . 0.93
C13 H13 . 0.93
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
_geom_hbond_publ_flag
C5 H5 O3 1 0.93 2.65 3.457(4) 145 yes
C13 H13 O5 4_565 0.93 2.7 3.424(4) 135.7 yes
C12 H12 O6 3 0.93 2.49 3.369(4) 157.4 yes
N1 H1N O2 . 0.85 1.85 2.602(3) 146.3 yes
C4 H4 O4 . 0.93 2.41 3.062(4) 127.2 yes
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_1
_geom_torsion_site_symmetry_4
_geom_torsion
O4 S1 O3 O3 . 1 0.0(6)
N1 S1 O3 O3 . 1 0.0(6)
C8 S1 O3 O3 . 1 0.0(6)
O3 S1 N1 C3 1 . -174.6(3)
O3 S1 N1 C3 . . -174.6(3)
O4 S1 N1 C3 . . -44.4(3)
C8 S1 N1 C3 . . 71.3(3)
Ag1 O2 C1 O1 . . 20.5(5)
Ag1 O2 C1 C2 . . -158.7(2)
Ag1 O1 C1 O2 2_645 . -16.2(4)
Ag1 O1 C1 O2 1_545 . 89.1(3)
Ag1 O1 C1 C2 2_645 . 163.05(17)
Ag1 O1 C1 C2 1_545 . -91.7(3)
O2 C1 C2 C7 . 4_575 168.7(2)
O1 C1 C2 C7 . 4_575 -10.6(4)
O2 C1 C2 C3 . . -9.4(4)
O1 C1 C2 C3 . . 171.3(2)
S1 N1 C3 C4 . . 15.8(4)
S1 N1 C3 C2 . . -165.0(2)
C7 C2 C3 N1 4_575 . 178.6(2)
C1 C2 C3 N1 . . -3.3(4)
C7 C2 C3 C4 4_575 . -2.2(4)
C1 C2 C3 C4 . . 175.9(3)
N1 C3 C4 C5 . 4_575 179.9(3)
C2 C3 C4 C5 . 4_575 0.7(4)
C4 C5 C6 C7 4_576 . 1.7(5)
C4 C5 C6 Ag1 4_576 . 92.3(3)
C5 C6 C7 C2 . 4_576 -0.2(4)
Ag1 C6 C7 C2 . 4_576 -86.7(3)
O3 S1 C8 C13 1 . 142.3(2)
O3 S1 C8 C13 . . 142.3(2)
O4 S1 C8 C13 . . 10.5(3)
N1 S1 C8 C13 . . -106.9(3)
O3 S1 C8 C9 1 . -38.1(3)
O3 S1 C8 C9 . . -38.1(3)
O4 S1 C8 C9 . . -169.8(2)
N1 S1 C8 C9 . . 72.8(3)
C13 C8 C9 C10 . . 1.4(5)
S1 C8 C9 C10 . . -178.3(2)
C8 C9 C10 C11 . . -0.3(5)
C9 C10 C11 C12 . . -1.0(5)
C9 C10 C11 N2 . . 177.8(3)
O5 N2 C11 C12 . . 164.6(3)
O6 N2 C11 C12 . . -16.0(4)
O5 N2 C11 C10 . . -14.3(4)
O6 N2 C11 C10 . . 165.1(3)
C10 C11 C12 C13 . . 1.1(5)
N2 C11 C12 C13 . . -177.7(3)
C9 C8 C13 C12 . . -1.3(5)
S1 C8 C13 C12 . . 178.4(2)
C11 C12 C13 C8 . . 0.1(5)

_cod_database_fobs_code 2021693
