#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:06:23 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060890.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_7060890
loop_
_publ_author_name
'Adeleke, Adesola A.'
'Islam, Md. Shahidul'
'Olofinsan, Kolawole'
'Salau, Veronica F.'
'Mocktar, Chunderika'
'Omondi, Bernard'
_publ_section_title
;
 Evaluation of substituent bioactivity and anion impact of linear and
 T-shaped silver(i) pyridinyl complexes as potential antiproliferative,
 antioxidant, antimicrobial agents and DNA- and BSA-binders
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17827
_journal_page_last               17846
_journal_paper_doi               10.1039/D1NJ03231C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C54 H48 Ag2 F6 N8 O6 S2'
_chemical_formula_sum            'C54 H52 Ag2 F6 N8 O6 S2'
_chemical_formula_weight         1302.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-09 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.308(5)
_cell_angle_beta                 92.163(5)
_cell_angle_gamma                108.886(4)
_cell_formula_units_Z            1
_cell_length_a                   8.9646(10)
_cell_length_b                   10.5726(11)
_cell_length_c                   14.9137(16)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.88
_cell_measurement_theta_min      2.36
_cell_volume                     1330.7(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25477
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.931
_diffrn_reflns_theta_min         1.372
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6894
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1550 before and 0.0361 after correction.
The Ratio of minimum to maximum transmission is 0.9244.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       Block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          5.810
_refine_ls_shift/su_mean         0.046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0325P)²+1.6300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6046
_reflns_number_total             6819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03231c2.cif
_cod_data_source_block           Complex_12
_cod_depositor_comments
'Adding full bibliography for 7060889--7060892.cif.'
_cod_database_code               7060890
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.37660(2) 0.46015(2) 0.41054(2) 0.01717(5) Uani 1 1 d . . . . .
S1 S 0.74066(6) 0.33673(5) 0.39752(3) 0.01620(10) Uani 1 1 d . . . . .
F1 F 0.84314(18) 0.36567(15) 0.23590(8) 0.0299(3) Uani 1 1 d . . . . .
F2 F 0.95263(18) 0.53652(13) 0.33135(9) 0.0301(3) Uani 1 1 d . . . . .
F3 F 1.01898(16) 0.35920(14) 0.33677(9) 0.0267(3) Uani 1 1 d . . . . .
O1 O 0.62920(19) 0.40388(16) 0.37395(11) 0.0244(3) Uani 1 1 d . . . . .
O2 O 0.81840(19) 0.37863(16) 0.48623(10) 0.0236(3) Uani 1 1 d . . . . .
O3 O 0.6867(2) 0.19464(15) 0.37252(12) 0.0295(4) Uani 1 1 d . . . . .
N1 N 0.4413(2) 0.62821(16) 0.32957(11) 0.0158(3) Uani 1 1 d . . . . .
N2 N 0.2683(2) 0.29222(16) 0.48565(11) 0.0138(3) Uani 1 1 d . . . . .
N3 N -0.0898(2) -0.02146(16) 0.68371(11) 0.0153(3) Uani 1 1 d . . . . .
N4 N 0.6659(2) 0.95172(16) 0.10070(11) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.5570(3) 0.6416(2) 0.27318(14) 0.0185(4) Uani 1 1 d . . . . .
H2 H 0.611254 0.579953 0.272351 0.022 Uiso 1 1 calc R . . . .
C3 C 0.5994(3) 0.7424(2) 0.21634(14) 0.0186(4) Uani 1 1 d . . . . .
H3 H 0.680607 0.748151 0.178198 0.022 Uiso 1 1 calc R . . . .
C4 C 0.5193(3) 0.8359(2) 0.21650(13) 0.0164(4) Uani 1 1 d . . . . .
C5 C 0.4008(3) 0.8234(2) 0.27594(14) 0.0196(4) Uani 1 1 d . . . . .
H5 H 0.346161 0.884769 0.278873 0.024 Uiso 1 1 calc R . . . .
C6 C 0.3646(3) 0.7188(2) 0.33085(14) 0.0186(4) Uani 1 1 d . . . . .
H6 H 0.284398 0.710937 0.370016 0.022 Uiso 1 1 calc R . . . .
C7 C 0.5586(3) 0.9440(2) 0.15600(14) 0.0195(4) Uani 1 1 d . . . . .
H7 H 0.505469 1.006413 0.158004 0.023 Uiso 1 1 calc R . . . .
C9 C 0.7111(3) 1.05813(19) 0.04447(13) 0.0168(4) Uani 1 1 d . . . . .
C10 C 0.6827(3) 1.1796(2) 0.05942(15) 0.0207(4) Uani 1 1 d . . . . .
H10 H 0.622494 1.192434 0.106513 0.025 Uiso 1 1 calc R . . . .
C11 C 0.7436(3) 1.2811(2) 0.00462(15) 0.0234(5) Uani 1 1 d . . . . .
H11 H 0.723325 1.361540 0.015500 0.028 Uiso 1 1 calc R . . . .
C12 C 0.9060(4) 1.3804(2) -0.12301(16) 0.0357(6) Uani 1 1 d . . . . .
H12A H 0.823971 1.409020 -0.148875 0.054 Uiso 1 1 calc GR . . . .
H12B H 0.960226 1.350895 -0.170294 0.054 Uiso 1 1 calc GR . . . .
H12C H 0.979540 1.454016 -0.085910 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.8602(3) 1.1440(2) -0.08167(15) 0.0291(5) Uani 1 1 d . . . . .
H13 H 0.918602 1.130682 -0.129567 0.035 Uiso 1 1 calc R . . . .
C14 C 0.8005(3) 1.0412(2) -0.02676(15) 0.0249(5) Uani 1 1 d . . . . .
H14 H 0.820375 0.960624 -0.037729 0.030 Uiso 1 1 calc R . . . .
C15 C 0.8977(3) 0.4033(2) 0.32186(13) 0.0169(4) Uani 1 1 d . . . . .
C16 C 0.1316(2) 0.28881(19) 0.52230(13) 0.0150(4) Uani 1 1 d . . . . .
H16 H 0.089184 0.356290 0.511941 0.018 Uiso 1 1 calc R . . . .
C17 C 0.0526(2) 0.18896(19) 0.57449(13) 0.0153(4) Uani 1 1 d . . . . .
H17 H -0.042052 0.188732 0.598045 0.018 Uiso 1 1 calc R . . . .
C18 C 0.1160(2) 0.08876(19) 0.59148(13) 0.0134(4) Uani 1 1 d . . . . .
C19 C 0.2557(2) 0.09019(19) 0.55210(13) 0.0142(4) Uani 1 1 d . . . . .
H19 H 0.299409 0.023014 0.560698 0.017 Uiso 1 1 calc R . . . .
C20 C 0.3275(2) 0.19322(19) 0.50018(13) 0.0149(4) Uani 1 1 d . . . . .
H20 H 0.420487 0.194111 0.474243 0.018 Uiso 1 1 calc R . . . .
C21 C 0.0399(2) -0.01718(18) 0.64933(13) 0.0141(4) Uani 1 1 d . . . . .
H21 H 0.086517 -0.081584 0.660994 0.017 Uiso 1 1 calc R . . . .
C22 C -0.1520(2) -0.12017(18) 0.74424(13) 0.0143(4) Uani 1 1 d . . . . .
C23 C -0.0557(3) -0.1537(2) 0.80744(14) 0.0174(4) Uani 1 1 d . . . . .
H23 H 0.053490 -0.114166 0.808871 0.021 Uiso 1 1 calc R . . . .
C24 C -0.1224(3) -0.2456(2) 0.86802(14) 0.0203(4) Uani 1 1 d . . . . .
H24 H -0.057284 -0.267336 0.909913 0.024 Uiso 1 1 calc R . . . .
C25 C -0.2853(3) -0.3059(2) 0.86723(14) 0.0203(4) Uani 1 1 d . . . . .
C26 C -0.3155(3) -0.1806(2) 0.74215(13) 0.0171(4) Uani 1 1 d . . . . .
H26 H -0.380460 -0.158067 0.700586 0.020 Uiso 1 1 calc R . . . .
C27 C -0.3582(3) -0.3976(2) 0.93764(17) 0.0317(6) Uani 1 1 d . . . . .
H27A H -0.294619 -0.452748 0.949892 0.048 Uiso 1 1 calc GR . . . .
H27B H -0.462688 -0.453645 0.916041 0.048 Uiso 1 1 calc GR . . . .
H27C H -0.363787 -0.344881 0.991916 0.048 Uiso 1 1 calc GR . . . .
C35 C 0.8344(3) 1.2663(2) -0.06641(14) 0.0238(5) Uani 1 1 d . . . . .
C49 C -0.3810(3) -0.2743(2) 0.80215(14) 0.0195(4) Uani 1 1 d . . . . .
H49 H -0.489855 -0.316633 0.799141 0.023 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 0.0033 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
O1 Ag1 Ag1 70.48(4) . 2_666 ?
N1 Ag1 Ag1 107.36(5) . 2_666 ?
N1 Ag1 O1 91.46(6) . . ?
N2 Ag1 Ag1 80.43(5) . 2_666 ?
N2 Ag1 O1 98.05(6) . . ?
N2 Ag1 N1 169.39(7) . . ?
O1 S1 C15 102.01(10) . . ?
O2 S1 O1 114.46(10) . . ?
O2 S1 C15 103.91(10) . . ?
O3 S1 O1 114.64(11) . . ?
O3 S1 O2 115.56(10) . . ?
O3 S1 C15 103.92(10) . . ?
S1 O1 Ag1 148.17(10) . . ?
C2 N1 Ag1 119.77(14) . . ?
C2 N1 C6 118.00(17) . . ?
C6 N1 Ag1 122.18(13) . . ?
C16 N2 Ag1 116.56(12) . . ?
C20 N2 Ag1 125.17(13) . . ?
C20 N2 C16 118.25(16) . . ?
C21 N3 C22 117.95(17) . . ?
C7 N4 C9 120.99(18) . . ?
N1 C2 C3 122.97(19) . . ?
C2 C3 C4 119.41(19) . . ?
C3 C4 C7 121.40(19) . . ?
C5 C4 C3 117.71(18) . . ?
C5 C4 C7 120.89(19) . . ?
C6 C5 C4 119.46(19) . . ?
N1 C6 C5 122.44(19) . . ?
N4 C7 C4 119.7(2) . . ?
C10 C9 N4 124.96(18) . . ?
C14 C9 N4 116.15(18) . . ?
C14 C9 C10 118.72(18) . . ?
C11 C10 C9 120.2(2) . . ?
C10 C11 C35 121.8(2) . . ?
C14 C13 C35 121.3(2) . . ?
C13 C14 C9 120.4(2) . . ?
F1 C15 S1 110.33(15) . . ?
F2 C15 S1 111.65(14) . . ?
F2 C15 F1 107.38(16) . . ?
F2 C15 F3 107.80(18) . . ?
F3 C15 S1 111.64(14) . . ?
F3 C15 F1 107.85(16) . . ?
N2 C16 C17 122.43(18) . . ?
C16 C17 C18 119.27(19) . . ?
C17 C18 C19 118.49(17) . . ?
C17 C18 C21 121.53(18) . . ?
C19 C18 C21 119.98(18) . . ?
C20 C19 C18 118.83(18) . . ?
N2 C20 C19 122.67(19) . . ?
N3 C21 C18 120.48(18) . . ?
C23 C22 N3 122.20(19) . . ?
C26 C22 N3 118.15(18) . . ?
C26 C22 C23 119.59(18) . . ?
C24 C23 C22 120.1(2) . . ?
C23 C24 C25 121.0(2) . . ?
C24 C25 C27 120.9(2) . . ?
C24 C25 C49 118.61(18) . . ?
C49 C25 C27 120.4(2) . . ?
C49 C26 C22 119.9(2) . . ?
C11 C35 C12 121.1(2) . . ?
C11 C35 C13 117.57(19) . . ?
C13 C35 C12 121.3(2) . . ?
C26 C49 C25 120.8(2) . . ?
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
Ag1 Ag1 3.2763(5) 2_666 ?
Ag1 O1 2.5877(16) . ?
Ag1 N1 2.1586(16) . ?
Ag1 N2 2.1483(16) . ?
S1 O1 1.4478(16) . ?
S1 O2 1.4404(17) . ?
S1 O3 1.4359(16) . ?
S1 C15 1.830(2) . ?
F1 C15 1.338(2) . ?
F2 C15 1.327(2) . ?
F3 C15 1.332(2) . ?
N1 C2 1.339(3) . ?
N1 C6 1.347(3) . ?
N2 C16 1.352(3) . ?
N2 C20 1.345(2) . ?
N3 C21 1.278(3) . ?
N3 C22 1.420(2) . ?
N4 C7 1.277(3) . ?
N4 C9 1.416(2) . ?
C2 C3 1.377(3) . ?
C3 C4 1.397(3) . ?
C4 C5 1.389(3) . ?
C4 C7 1.470(3) . ?
C5 C6 1.387(3) . ?
C9 C10 1.392(3) . ?
C9 C14 1.389(3) . ?
C10 C11 1.379(3) . ?
C11 C35 1.390(3) . ?
C12 C35 1.507(3) . ?
C13 C14 1.388(3) . ?
C13 C35 1.390(3) . ?
C16 C17 1.379(3) . ?
C17 C18 1.389(3) . ?
C18 C19 1.399(3) . ?
C18 C21 1.469(2) . ?
C19 C20 1.382(3) . ?
C22 C23 1.395(3) . ?
C22 C26 1.395(3) . ?
C23 C24 1.384(3) . ?
C24 C25 1.391(3) . ?
C25 C27 1.505(3) . ?
C25 C49 1.401(3) . ?
C26 C49 1.387(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1 C2 C3 176.76(17) . . . . ?
Ag1 N1 C6 C5 -176.96(17) . . . . ?
Ag1 N2 C16 C17 -177.87(15) . . . . ?
Ag1 N2 C20 C19 177.39(15) . . . . ?
O1 S1 C15 F1 -63.83(16) . . . . ?
O1 S1 C15 F2 55.50(17) . . . . ?
O1 S1 C15 F3 176.25(14) . . . . ?
O2 S1 O1 Ag1 -58.7(2) . . . . ?
O2 S1 C15 F1 176.91(14) . . . . ?
O2 S1 C15 F2 -63.76(17) . . . . ?
O2 S1 C15 F3 56.99(16) . . . . ?
O3 S1 O1 Ag1 78.2(2) . . . . ?
O3 S1 C15 F1 55.63(17) . . . . ?
O3 S1 C15 F2 174.96(16) . . . . ?
O3 S1 C15 F3 -64.29(17) . . . . ?
N1 C2 C3 C4 0.0(3) . . . . ?
N2 C16 C17 C18 0.9(3) . . . . ?
N3 C22 C23 C24 176.72(18) . . . . ?
N3 C22 C26 C49 -177.93(18) . . . . ?
N4 C9 C10 C11 174.5(2) . . . . ?
N4 C9 C14 C13 -175.3(2) . . . . ?
C2 N1 C6 C5 0.4(3) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C4 C7 -179.0(2) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C3 C4 C7 N4 1.4(3) . . . . ?
C4 C5 C6 N1 0.6(3) . . . . ?
C5 C4 C7 N4 -178.6(2) . . . . ?
C6 N1 C2 C3 -0.7(3) . . . . ?
C7 N4 C9 C10 19.3(3) . . . . ?
C7 N4 C9 C14 -165.6(2) . . . . ?
C7 C4 C5 C6 178.7(2) . . . . ?
C9 N4 C7 C4 -177.14(19) . . . . ?
C9 C10 C11 C35 -0.1(4) . . . . ?
C10 C9 C14 C13 0.1(4) . . . . ?
C10 C11 C35 C12 -177.2(2) . . . . ?
C10 C11 C35 C13 1.0(4) . . . . ?
C14 C9 C10 C11 -0.5(3) . . . . ?
C14 C13 C35 C11 -1.4(4) . . . . ?
C14 C13 C35 C12 176.9(2) . . . . ?
C15 S1 O1 Ag1 -170.17(18) . . . . ?
C16 N2 C20 C19 -1.1(3) . . . . ?
C16 C17 C18 C19 -2.3(3) . . . . ?
C16 C17 C18 C21 177.73(18) . . . . ?
C17 C18 C19 C20 1.9(3) . . . . ?
C17 C18 C21 N3 1.8(3) . . . . ?
C18 C19 C20 N2 -0.2(3) . . . . ?
C19 C18 C21 N3 -178.15(19) . . . . ?
C20 N2 C16 C17 0.8(3) . . . . ?
C21 N3 C22 C23 39.4(3) . . . . ?
C21 N3 C22 C26 -143.35(19) . . . . ?
C21 C18 C19 C20 -178.07(18) . . . . ?
C22 N3 C21 C18 -175.53(17) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C22 C26 C49 C25 2.2(3) . . . . ?
C23 C22 C26 C49 -0.6(3) . . . . ?
C23 C24 C25 C27 -175.2(2) . . . . ?
C23 C24 C25 C49 1.6(3) . . . . ?
C24 C25 C49 C26 -2.7(3) . . . . ?
C26 C22 C23 C24 -0.5(3) . . . . ?
C27 C25 C49 C26 174.2(2) . . . . ?
C35 C13 C14 C9 0.9(4) . . . . ?
