#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:55:37 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/20/7062059.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_7062059
loop_
_publ_author_name
'Popa, Roxana A.'
'David, Maria'
'Licarete, Emilia'
'Banciu, Manuela'
'Silvestru, Anca'
_publ_section_title
;
 On the coordination behaviour of diorganoselenium ligands based on amino
 and azole functionalities: silver(i) complexes with relevance for
 biological applications
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              23019
_journal_page_last               23029
_journal_paper_doi               10.1039/D2NJ04812D
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C21 H16 Ag F3 N2 O3 S3 Se'
_chemical_formula_weight         684.37
_chemical_name_common            MD22
_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_update_record
;
2022-09-23 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                113.0990(10)
_cell_angle_beta                 97.0510(10)
_cell_angle_gamma                97.7960(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2327(4)
_cell_length_b                   10.6375(3)
_cell_length_c                   12.0832(4)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.2789
_cell_measurement_theta_min      2.4907
_cell_volume                     1176.07(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            66088
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.722
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.975
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0192P)²+1.3833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5413
_reflns_number_total             5840
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04812d2.cif
_cod_data_source_block           ale230
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7062059--7062062.cif.
;
_cod_database_code               7062059
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.36544(2) 0.02295(2) 0.45150(2) 0.02499(5) Uani d . . . 1 . .
Se Se1 0.64560(2) 0.07000(2) 0.35520(2) 0.01979(5) Uani d . . . 1 . .
S S1 0.90218(5) 0.42700(5) 0.80566(5) 0.02941(11) Uani d . . . 1 . .
S S2 0.54727(5) 0.49184(5) 0.71738(5) 0.02389(10) Uani d . . . 1 . .
S S3 0.14656(4) 0.21778(5) 0.33244(4) 0.01802(9) Uani d . . . 1 . .
F F1 -0.09819(12) 0.12321(16) 0.20061(12) 0.0356(3) Uani d . . . 1 . .
F F2 0.03793(15) 0.23454(16) 0.13188(13) 0.0391(3) Uani d . . . 1 . .
F F3 0.05408(15) 0.02629(15) 0.11264(12) 0.0390(3) Uani d . . . 1 . .
O O1 0.10586(15) 0.34420(15) 0.40625(14) 0.0273(3) Uani d . . . 1 . .
O O2 0.12584(14) 0.10728(14) 0.37344(13) 0.0233(3) Uani d . . . 1 . .
O O3 0.27358(14) 0.23825(15) 0.29547(14) 0.0267(3) Uani d . . . 1 . .
N N1 0.77063(15) 0.18501(16) 0.65695(15) 0.0188(3) Uani d . . . 1 . .
N N2 0.45263(15) 0.24804(16) 0.54860(14) 0.0167(3) Uani d . . . 1 . .
C C1 0.8271(2) 0.1611(2) 0.45470(19) 0.0266(4) Uani d . . . 1 . .
H H1A 0.881341 0.088310 0.444016 0.032000 Uiso calc U . R 1 . .
H H1AB 0.869260 0.224725 0.421544 0.032000 Uiso calc U . R 1 . .
C C2 0.83547(19) 0.2422(2) 0.58839(19) 0.0220(4) Uani d . . . 1 . .
C C3 0.9106(2) 0.3727(2) 0.6544(2) 0.0290(4) Uani d . . . 1 . .
H H3 0.960797 0.426187 0.620950 0.035000 Uiso calc U . R 1 . .
C C4 0.79641(19) 0.27083(19) 0.77394(18) 0.0205(4) Uani d . . . 1 . .
C C5 0.74678(19) 0.2419(2) 0.87195(18) 0.0220(4) Uani d . . . 1 . .
C C6 0.7489(2) 0.3515(2) 0.98521(19) 0.0299(5) Uani d . . . 1 . .
H H6 0.781569 0.445138 0.998163 0.036000 Uiso calc U . R 1 . .
C C7 0.7034(2) 0.3238(3) 1.0783(2) 0.0364(5) Uani d . . . 1 . .
H H7 0.705247 0.398557 1.154828 0.044000 Uiso calc U . R 1 . .
C C8 0.6555(2) 0.1882(3) 1.0604(2) 0.0366(5) Uani d . . . 1 . .
H H8 0.623361 0.169716 1.124094 0.044000 Uiso calc U . R 1 . .
C C9 0.6544(2) 0.0788(3) 0.9490(2) 0.0328(5) Uani d . . . 1 . .
H H9 0.622437 -0.014635 0.936935 0.039000 Uiso calc U . R 1 . .
C C10 0.6996(2) 0.1055(2) 0.85549(19) 0.0255(4) Uani d . . . 1 . .
H H10 0.698505 0.030186 0.779522 0.031000 Uiso calc U . R 1 . .
C C11 0.57461(19) 0.23961(19) 0.37999(17) 0.0198(4) Uani d . . . 1 . .
H H11A 0.640012 0.304642 0.363603 0.024000 Uiso calc U . R 1 . .
H H11B 0.490247 0.214344 0.319473 0.024000 Uiso calc U . R 1 . .
C C12 0.54704(18) 0.31316(19) 0.50519(17) 0.0181(3) Uani d . . . 1 . .
C C13 0.6082(2) 0.4449(2) 0.58438(19) 0.0227(4) Uani d . . . 1 . .
H H13 0.675338 0.502953 0.568306 0.027000 Uiso calc U . R 1 . .
C C14 0.44247(18) 0.33028(19) 0.66050(17) 0.0180(3) Uani d . . . 1 . .
C C15 0.35277(18) 0.29270(18) 0.73418(16) 0.0178(3) Uani d . . . 1 . .
C C16 0.4013(2) 0.3264(2) 0.85759(18) 0.0241(4) Uani d . . . 1 . .
H H16 0.491405 0.374489 0.894148 0.029000 Uiso calc U . R 1 . .
C C17 0.3179(2) 0.2896(2) 0.92676(18) 0.0286(4) Uani d . . . 1 . .
H H17 0.351386 0.311680 1.010483 0.034000 Uiso calc U . R 1 . .
C C18 0.1859(2) 0.2207(2) 0.87439(19) 0.0271(4) Uani d . . . 1 . .
H H18 0.128911 0.196304 0.922329 0.033000 Uiso calc U . R 1 . .
C C19 0.1369(2) 0.1873(2) 0.75178(19) 0.0229(4) Uani d . . . 1 . .
H H19 0.046514 0.139624 0.715870 0.027000 Uiso calc U . R 1 . .
C C20 0.21988(19) 0.2235(2) 0.68122(17) 0.0199(4) Uani d . . . 1 . .
H H20 0.186116 0.201100 0.597493 0.024000 Uiso calc U . R 1 . .
C C21 0.0286(2) 0.1472(2) 0.18684(19) 0.0255(4) Uani 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 0.0033 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'
Se Se -0.0929 2.2259 '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
N2 Ag1 N1 . 2_656 165.16(6) ?
N2 Ag1 Se1 . 2_656 104.13(4) ?
N1 Ag1 Se1 2_656 2_656 81.39(4) ?
N2 Ag1 Ag1 . 2_656 86.35(4) ?
N1 Ag1 Ag1 2_656 2_656 108.45(4) ?
Se1 Ag1 Ag1 2_656 2_656 67.114(7) ?
C11 Se1 C1 . . 97.80(9) ?
C11 Se1 Ag1 . 2_656 115.07(5) ?
C1 Se1 Ag1 . 2_656 80.20(6) ?
C3 S1 C4 . . 90.31(10) ?
C13 S2 C14 . . 90.21(9) ?
O3 S3 O1 . . 114.96(9) ?
O3 S3 O2 . . 114.95(9) ?
O1 S3 O2 . . 114.98(9) ?
O3 S3 C21 . . 102.00(9) ?
O1 S3 C21 . . 104.67(10) ?
O2 S3 C21 . . 102.85(9) ?
C4 N1 C2 . . 111.69(16) ?
C4 N1 Ag1 . 2_656 133.06(13) ?
C2 N1 Ag1 . 2_656 115.08(12) ?
C14 N2 C12 . . 111.32(15) ?
C14 N2 Ag1 . . 126.06(13) ?
C12 N2 Ag1 . . 121.60(12) ?
C2 C1 Se1 . . 116.45(14) ?
C3 C2 N1 . . 114.49(19) ?
C3 C2 C1 . . 124.16(19) ?
N1 C2 C1 . . 121.26(17) ?
C2 C3 S1 . . 110.44(16) ?
N1 C4 C5 . . 125.87(17) ?
N1 C4 S1 . . 113.07(15) ?
C5 C4 S1 . . 121.04(14) ?
C10 C5 C6 . . 118.8(2) ?
C10 C5 C4 . . 120.77(17) ?
C6 C5 C4 . . 120.37(19) ?
C7 C6 C5 . . 120.3(2) ?
C8 C7 C6 . . 120.3(2) ?
C7 C8 C9 . . 119.8(2) ?
C10 C9 C8 . . 120.2(2) ?
C9 C10 C5 . . 120.5(2) ?
C12 C11 Se1 . . 114.20(13) ?
C13 C12 N2 . . 114.80(17) ?
C13 C12 C11 . . 124.64(17) ?
N2 C12 C11 . . 120.56(16) ?
C12 C13 S2 . . 110.27(15) ?
N2 C14 C15 . . 125.31(16) ?
N2 C14 S2 . . 113.41(14) ?
C15 C14 S2 . . 121.28(13) ?
C20 C15 C16 . . 119.82(18) ?
C20 C15 C14 . . 120.39(16) ?
C16 C15 C14 . . 119.79(17) ?
C17 C16 C15 . . 120.00(19) ?
C18 C17 C16 . . 120.31(19) ?
C17 C18 C19 . . 119.97(19) ?
C18 C19 C20 . . 120.24(19) ?
C19 C20 C15 . . 119.66(18) ?
F3 C21 F1 . . 107.43(17) ?
F3 C21 F2 . . 108.59(17) ?
F1 C21 F2 . . 107.66(17) ?
F3 C21 S3 . . 109.68(14) ?
F1 C21 S3 . . 112.02(14) ?
F2 C21 S3 . . 111.32(15) ?
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
Ag1 N2 . 2.2056(15) ?
Ag1 N1 2_656 2.2342(16) ?
Ag1 Se1 2_656 2.8797(2) ?
Ag1 Ag1 2_656 3.0359(3) ?
Se1 C11 . 1.9640(18) ?
Se1 C1 . 1.971(2) ?
S1 C3 . 1.705(2) ?
S1 C4 . 1.729(2) ?
S2 C13 . 1.709(2) ?
S2 C14 . 1.7229(19) ?
S3 O3 . 1.4417(14) ?
S3 O1 . 1.4420(14) ?
S3 O2 . 1.4447(14) ?
S3 C21 . 1.820(2) ?
F1 C21 . 1.331(2) ?
F2 C21 . 1.337(2) ?
F3 C21 . 1.331(3) ?
N1 C4 . 1.316(2) ?
N1 C2 . 1.385(2) ?
N2 C14 . 1.317(2) ?
N2 C12 . 1.384(2) ?
C1 C2 . 1.488(3) ?
C2 C3 . 1.358(3) ?
C4 C5 . 1.465(3) ?
C5 C10 . 1.392(3) ?
C5 C6 . 1.402(3) ?
C6 C7 . 1.385(3) ?
C7 C8 . 1.381(4) ?
C8 C9 . 1.389(3) ?
C9 C10 . 1.384(3) ?
C11 C12 . 1.489(3) ?
C12 C13 . 1.354(3) ?
C14 C15 . 1.475(3) ?
C15 C20 . 1.395(3) ?
C15 C16 . 1.396(3) ?
C16 C17 . 1.386(3) ?
C17 C18 . 1.385(3) ?
C18 C19 . 1.389(3) ?
C19 C20 . 1.394(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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N1 C2 C3 . . . . -0.2(2) ?
Ag1 N1 C2 C3 2_656 . . . 175.69(14) ?
C4 N1 C2 C1 . . . . 176.65(17) ?
Ag1 N1 C2 C1 2_656 . . . -7.5(2) ?
Se1 C1 C2 C3 . . . . -133.24(19) ?
Se1 C1 C2 N1 . . . . 50.2(2) ?
N1 C2 C3 S1 . . . . 0.3(2) ?
C1 C2 C3 S1 . . . . -176.47(16) ?
C4 S1 C3 C2 . . . . -0.20(16) ?
C2 N1 C4 C5 . . . . -178.42(17) ?
Ag1 N1 C4 C5 2_656 . . . 6.7(3) ?
C2 N1 C4 S1 . . . . 0.0(2) ?
Ag1 N1 C4 S1 2_656 . . . -174.86(9) ?
C3 S1 C4 N1 . . . . 0.10(15) ?
C3 S1 C4 C5 . . . . 178.63(16) ?
N1 C4 C5 C10 . . . . 19.2(3) ?
S1 C4 C5 C10 . . . . -159.12(16) ?
N1 C4 C5 C6 . . . . -162.23(19) ?
S1 C4 C5 C6 . . . . 19.4(3) ?
C10 C5 C6 C7 . . . . -0.6(3) ?
C4 C5 C6 C7 . . . . -179.20(19) ?
C5 C6 C7 C8 . . . . -0.1(3) ?
C6 C7 C8 C9 . . . . 0.8(3) ?
C7 C8 C9 C10 . . . . -0.8(3) ?
C8 C9 C10 C5 . . . . 0.0(3) ?
C6 C5 C10 C9 . . . . 0.6(3) ?
C4 C5 C10 C9 . . . . 179.22(19) ?
C14 N2 C12 C13 . . . . -0.1(2) ?
Ag1 N2 C12 C13 . . . . -169.17(13) ?
C14 N2 C12 C11 . . . . -179.66(16) ?
Ag1 N2 C12 C11 . . . . 11.3(2) ?
Se1 C11 C12 C13 . . . . 118.30(19) ?
Se1 C11 C12 N2 . . . . -62.2(2) ?
N2 C12 C13 S2 . . . . -0.3(2) ?
C11 C12 C13 S2 . . . . 179.23(15) ?
C14 S2 C13 C12 . . . . 0.48(16) ?
C12 N2 C14 C15 . . . . -179.10(17) ?
Ag1 N2 C14 C15 . . . . -10.6(3) ?
C12 N2 C14 S2 . . . . 0.5(2) ?
Ag1 N2 C14 S2 . . . . 168.95(8) ?
C13 S2 C14 N2 . . . . -0.56(15) ?
C13 S2 C14 C15 . . . . 179.03(16) ?
N2 C14 C15 C20 . . . . -44.2(3) ?
S2 C14 C15 C20 . . . . 136.22(16) ?
N2 C14 C15 C16 . . . . 135.6(2) ?
S2 C14 C15 C16 . . . . -43.9(2) ?
C20 C15 C16 C17 . . . . 0.7(3) ?
C14 C15 C16 C17 . . . . -179.12(18) ?
C15 C16 C17 C18 . . . . -0.7(3) ?
C16 C17 C18 C19 . . . . 0.5(3) ?
C17 C18 C19 C20 . . . . -0.3(3) ?
C18 C19 C20 C15 . . . . 0.4(3) ?
C16 C15 C20 C19 . . . . -0.6(3) ?
C14 C15 C20 C19 . . . . 179.26(17) ?
O3 S3 C21 F3 . . . . 62.28(16) ?
O1 S3 C21 F3 . . . . -177.61(14) ?
O2 S3 C21 F3 . . . . -57.11(16) ?
O3 S3 C21 F1 . . . . -178.52(15) ?
O1 S3 C21 F1 . . . . -58.41(17) ?
O2 S3 C21 F1 . . . . 62.09(17) ?
O3 S3 C21 F2 . . . . -57.91(16) ?
O1 S3 C21 F2 . . . . 62.20(16) ?
O2 S3 C21 F2 . . . . -177.30(15) ?
