#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:55:37 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/20/7062060.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_7062060
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            'C36 H44 Ag2 F12 N6 O14 S4 Se2'
_chemical_formula_weight         1514.67
_chemical_name_common            ROX-103
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 91.6370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8868(4)
_cell_length_b                   8.8596(3)
_cell_length_c                   28.9794(11)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.3413
_cell_measurement_theta_min      2.1963
_cell_volume                     2537.36(16)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 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    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0371
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            64785
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.41
_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    2.483
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.71
_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    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.097
_refine_diff_density_max         1.653
_refine_diff_density_min         -0.831
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+4.6329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5810
_reflns_number_total             6345
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04812d2.cif
_cod_data_source_block           ale254
_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               7062060
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.44488(2) 0.42871(2) 0.57659(2) 0.01675(7) Uani d . . . 1 . .
Se Se1 0.39037(3) 0.78913(3) 0.42760(2) 0.01276(8) Uani d . . . 1 . .
S S1 0.24967(7) 0.26444(8) 0.48965(2) 0.01396(14) Uani d . . . 1 . .
S S2 0.42712(7) 0.28360(8) 0.69015(3) 0.01669(15) Uani d . . . 1 . .
F F1 0.0065(2) 0.3664(3) 0.46978(8) 0.0356(5) Uani d . . . 1 . .
F F2 0.0235(2) 0.1237(3) 0.47072(9) 0.0401(5) Uani d . . . 1 . .
F F3 0.0246(2) 0.2477(3) 0.53463(8) 0.0456(6) Uani d . . . 1 . .
F F4 0.2144(2) 0.2570(2) 0.74171(7) 0.0288(4) Uani d . . . 1 . .
F F5 0.2940(3) 0.0471(2) 0.71762(9) 0.0393(6) Uani d . . . 1 . .
F F6 0.3982(2) 0.1674(3) 0.77214(7) 0.0388(5) Uani d . . . 1 . .
O O1 0.3517(2) 1.2302(2) 0.25803(8) 0.0221(5) Uani d . . . 1 . .
O O2 0.2739(2) 0.2541(3) 0.44085(7) 0.0205(4) Uani d . . . 1 . .
O O3 0.2810(3) 0.4102(2) 0.50942(8) 0.0251(5) Uani d . . . 1 . .
O O4 0.2976(2) 0.1379(3) 0.51672(8) 0.0234(5) Uani d . . . 1 . .
O O5 0.3379(3) 0.2890(3) 0.64989(8) 0.0292(5) Uani d . . . 1 . .
O O6 0.4546(3) 0.4261(3) 0.71170(10) 0.0297(5) Uani d . . . 1 . .
O O7 0.5450(2) 0.1881(3) 0.68567(9) 0.0273(5) Uani d . . . 1 . .
N N1 0.2702(2) 1.0395(3) 0.33183(8) 0.0134(4) Uani d . . . 1 . .
H H1 0.337973 0.956449 0.328926 0.016000 Uiso calc U . R 1 . .
N N2 0.3469(3) 0.7735(3) 0.57165(8) 0.0151(5) Uani d . . . 1 . .
N N3 0.3509(3) 0.6427(3) 0.59607(8) 0.0151(5) Uani d . . . 1 . .
C C1 0.2298(3) 0.7270(3) 0.39258(9) 0.0138(5) Uani d . . . 1 . .
C C2 0.1449(3) 0.8346(3) 0.37125(10) 0.0145(5) Uani d . . . 1 . .
C C3 0.0252(3) 0.7857(3) 0.34984(11) 0.0196(6) Uani d . . . 1 . .
H H3 -0.033617 0.857219 0.335364 0.024000 Uiso calc U . R 1 . .
C C4 -0.0098(3) 0.6333(4) 0.34928(11) 0.0216(6) Uani d . . . 1 . .
H H4 -0.092127 0.601603 0.334557 0.026000 Uiso calc U . R 1 . .
C C5 0.0752(3) 0.5284(3) 0.37014(11) 0.0211(6) Uani d . . . 1 . .
H H5 0.051306 0.424532 0.369694 0.025000 Uiso calc U . R 1 . .
C C6 0.1958(3) 0.5744(3) 0.39184(10) 0.0178(6) Uani d . . . 1 . .
H H6 0.254467 0.502091 0.406044 0.021000 Uiso calc U . R 1 . .
C C7 0.1799(3) 1.0000(3) 0.37139(10) 0.0154(5) Uani d . . . 1 . .
H H7A 0.226580 1.026168 0.400992 0.018000 Uiso calc U . R 1 . .
H H7B 0.095694 1.060217 0.368822 0.018000 Uiso calc U . R 1 . .
C C8 0.1912(3) 1.0501(3) 0.28666(10) 0.0178(6) Uani d . . . 1 . .
H H8A 0.120040 1.128173 0.288928 0.021000 Uiso calc U . R 1 . .
H H8B 0.146712 0.952290 0.279729 0.021000 Uiso calc U . R 1 . .
C C9 0.2856(3) 1.0905(3) 0.24833(11) 0.0207(6) Uani d . . . 1 . .
H H9A 0.354015 1.009863 0.245149 0.025000 Uiso calc U . R 1 . .
H H9B 0.233428 1.098390 0.218759 0.025000 Uiso calc U . R 1 . .
C C10 0.4331(3) 1.2190(4) 0.29932(11) 0.0214(6) Uani d . . . 1 . .
H H10A 0.481634 1.315379 0.304767 0.026000 Uiso calc U . R 1 . .
H H10B 0.501371 1.138396 0.295777 0.026000 Uiso calc U . R 1 . .
C C11 0.3468(3) 1.1837(3) 0.34045(11) 0.0188(6) Uani d . . . 1 . .
H H11A 0.405211 1.173404 0.368587 0.023000 Uiso calc U . R 1 . .
H H11B 0.282378 1.267353 0.345392 0.023000 Uiso calc U . R 1 . .
C C12 0.3022(3) 0.7749(3) 0.48787(9) 0.0154(5) Uani d . . . 1 . .
H H12A 0.236283 0.858174 0.490847 0.018000 Uiso calc U . R 1 . .
H H12B 0.252676 0.678116 0.489838 0.018000 Uiso calc U . R 1 . .
C C13 0.4080(3) 0.7843(3) 0.52660(10) 0.0158(5) Uani d . . . 1 . .
H H13A 0.474176 0.701406 0.523258 0.019000 Uiso calc U . R 1 . .
H H13B 0.457286 0.881149 0.524431 0.019000 Uiso calc U . R 1 . .
C C14 0.2770(3) 0.8815(4) 0.59397(11) 0.0212(6) Uani d . . . 1 . .
H H14 0.260999 0.981947 0.583674 0.025000 Uiso calc U . R 1 . .
C C15 0.2334(3) 0.8184(4) 0.63438(11) 0.0215(6) Uani d . . . 1 . .
H H15 0.181174 0.865323 0.657374 0.026000 Uiso calc U . R 1 . .
C C16 0.2824(3) 0.6705(3) 0.63426(10) 0.0170(6) Uani d . . . 1 . .
H H16 0.268944 0.599212 0.658164 0.020000 Uiso calc U . R 1 . .
C C17 0.0653(3) 0.2505(4) 0.49161(12) 0.0256(7) Uani d . . . 1 . .
C C18 0.3276(3) 0.1835(4) 0.73252(10) 0.0205(6) 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
N3 Ag1 O3 . . 89.26(8) ?
N3 Ag1 Se1 . 3_666 161.81(7) ?
O3 Ag1 Se1 . 3_666 108.43(5) ?
C1 Se1 C12 . . 93.98(12) ?
C1 Se1 Ag1 . 3_666 106.06(8) ?
C12 Se1 Ag1 . 3_666 107.11(9) ?
O4 S1 O3 . . 114.65(14) ?
O4 S1 O2 . . 115.01(14) ?
O3 S1 O2 . . 113.93(14) ?
O4 S1 C17 . . 104.06(15) ?
O3 S1 C17 . . 104.54(16) ?
O2 S1 C17 . . 102.67(15) ?
O6 S2 O5 . . 115.31(16) ?
O6 S2 O7 . . 114.26(16) ?
O5 S2 O7 . . 114.92(16) ?
O6 S2 C18 . . 103.57(15) ?
O5 S2 C18 . . 103.38(15) ?
O7 S2 C18 . . 103.12(15) ?
C9 O1 C10 . . 110.5(2) ?
S1 O3 Ag1 . . 119.62(13) ?
C11 N1 C8 . . 109.7(2) ?
C11 N1 C7 . . 112.1(2) ?
C8 N1 C7 . . 111.7(2) ?
C14 N2 N3 . . 111.2(2) ?
C14 N2 C13 . . 127.7(2) ?
N3 N2 C13 . . 121.1(2) ?
C16 N3 N2 . . 105.4(2) ?
C16 N3 Ag1 . . 126.96(19) ?
N2 N3 Ag1 . . 127.61(18) ?
C6 C1 C2 . . 120.8(3) ?
C6 C1 Se1 . . 118.5(2) ?
C2 C1 Se1 . . 120.6(2) ?
C3 C2 C1 . . 118.4(3) ?
C3 C2 C7 . . 119.8(3) ?
C1 C2 C7 . . 121.7(3) ?
C2 C3 C4 . . 121.1(3) ?
C5 C4 C3 . . 119.9(3) ?
C4 C5 C6 . . 120.2(3) ?
C5 C6 C1 . . 119.6(3) ?
C2 C7 N1 . . 111.3(2) ?
N1 C8 C9 . . 109.7(3) ?
O1 C9 C8 . . 110.5(2) ?
O1 C10 C11 . . 110.9(3) ?
N1 C11 C10 . . 109.7(2) ?
C13 C12 Se1 . . 109.80(19) ?
N2 C13 C12 . . 111.4(2) ?
N2 C14 C15 . . 107.1(3) ?
C14 C15 C16 . . 105.1(3) ?
N3 C16 C15 . . 111.1(3) ?
F3 C17 F1 . . 108.8(3) ?
F3 C17 F2 . . 108.2(3) ?
F1 C17 F2 . . 107.9(3) ?
F3 C17 S1 . . 111.2(2) ?
F1 C17 S1 . . 110.8(2) ?
F2 C17 S1 . . 109.8(2) ?
F5 C18 F4 . . 107.9(3) ?
F5 C18 F6 . . 107.7(3) ?
F4 C18 F6 . . 107.6(3) ?
F5 C18 S2 . . 111.1(2) ?
F4 C18 S2 . . 111.7(2) ?
F6 C18 S2 . . 110.6(2) ?
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 N3 . 2.192(2) ?
Ag1 O3 . 2.502(2) ?
Ag1 Se1 3_666 2.5306(3) ?
Se1 C1 . 1.939(3) ?
Se1 C12 . 1.978(3) ?
S1 O4 . 1.441(2) ?
S1 O3 . 1.443(2) ?
S1 O2 . 1.444(2) ?
S1 C17 . 1.829(3) ?
S2 O6 . 1.431(3) ?
S2 O5 . 1.443(3) ?
S2 O7 . 1.449(2) ?
S2 C18 . 1.825(3) ?
F1 C17 . 1.331(4) ?
F2 C17 . 1.336(4) ?
F3 C17 . 1.321(4) ?
F4 C18 . 1.328(4) ?
F5 C18 . 1.322(4) ?
F6 C18 . 1.334(4) ?
O1 C9 . 1.424(4) ?
O1 C10 . 1.426(4) ?
N1 C11 . 1.502(4) ?
N1 C8 . 1.508(4) ?
N1 C7 . 1.514(4) ?
N2 C14 . 1.356(4) ?
N2 N3 . 1.358(3) ?
N2 C13 . 1.457(4) ?
N3 C16 . 1.337(4) ?
C1 C6 . 1.393(4) ?
C1 C2 . 1.402(4) ?
C2 C3 . 1.390(4) ?
C2 C7 . 1.505(4) ?
C3 C4 . 1.394(4) ?
C4 C5 . 1.380(5) ?
C5 C6 . 1.393(4) ?
C8 C9 . 1.514(4) ?
C10 C11 . 1.518(4) ?
C12 C13 . 1.514(4) ?
C14 C15 . 1.378(4) ?
C15 C16 . 1.397(4) ?
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
O4 S1 O3 Ag1 . . . . 11.5(2) ?
O2 S1 O3 Ag1 . . . . -123.96(15) ?
C17 S1 O3 Ag1 . . . . 124.76(16) ?
C14 N2 N3 C16 . . . . -0.2(3) ?
C13 N2 N3 C16 . . . . -177.9(3) ?
C14 N2 N3 Ag1 . . . . 178.4(2) ?
C13 N2 N3 Ag1 . . . . 0.7(4) ?
C6 C1 C2 C3 . . . . 0.8(4) ?
Se1 C1 C2 C3 . . . . -174.7(2) ?
C6 C1 C2 C7 . . . . -179.7(3) ?
Se1 C1 C2 C7 . . . . 4.9(4) ?
C1 C2 C3 C4 . . . . -0.3(5) ?
C7 C2 C3 C4 . . . . -179.9(3) ?
C2 C3 C4 C5 . . . . -0.1(5) ?
C3 C4 C5 C6 . . . . 0.1(5) ?
C4 C5 C6 C1 . . . . 0.3(5) ?
C2 C1 C6 C5 . . . . -0.8(4) ?
Se1 C1 C6 C5 . . . . 174.7(2) ?
C3 C2 C7 N1 . . . . -94.7(3) ?
C1 C2 C7 N1 . . . . 85.7(3) ?
C11 N1 C7 C2 . . . . -159.1(2) ?
C8 N1 C7 C2 . . . . 77.4(3) ?
C11 N1 C8 C9 . . . . 54.8(3) ?
C7 N1 C8 C9 . . . . 179.7(2) ?
C10 O1 C9 C8 . . . . 62.2(3) ?
N1 C8 C9 O1 . . . . -58.7(3) ?
C9 O1 C10 C11 . . . . -61.8(3) ?
C8 N1 C11 C10 . . . . -54.2(3) ?
C7 N1 C11 C10 . . . . -178.8(2) ?
O1 C10 C11 N1 . . . . 57.7(3) ?
C14 N2 C13 C12 . . . . -75.7(4) ?
N3 N2 C13 C12 . . . . 101.6(3) ?
Se1 C12 C13 N2 . . . . -179.74(19) ?
N3 N2 C14 C15 . . . . -0.2(4) ?
C13 N2 C14 C15 . . . . 177.3(3) ?
N2 C14 C15 C16 . . . . 0.5(4) ?
N2 N3 C16 C15 . . . . 0.5(3) ?
Ag1 N3 C16 C15 . . . . -178.1(2) ?
C14 C15 C16 N3 . . . . -0.6(4) ?
O4 S1 C17 F3 . . . . 55.5(3) ?
O3 S1 C17 F3 . . . . -65.1(3) ?
O2 S1 C17 F3 . . . . 175.7(3) ?
O4 S1 C17 F1 . . . . 176.7(2) ?
O3 S1 C17 F1 . . . . 56.1(3) ?
O2 S1 C17 F1 . . . . -63.1(3) ?
O4 S1 C17 F2 . . . . -64.2(3) ?
O3 S1 C17 F2 . . . . 175.2(2) ?
O2 S1 C17 F2 . . . . 56.0(3) ?
O6 S2 C18 F5 . . . . -179.7(2) ?
O5 S2 C18 F5 . . . . 59.6(3) ?
O7 S2 C18 F5 . . . . -60.4(3) ?
O6 S2 C18 F4 . . . . 59.7(3) ?
O5 S2 C18 F4 . . . . -61.0(3) ?
O7 S2 C18 F4 . . . . 179.0(2) ?
O6 S2 C18 F6 . . . . -60.2(3) ?
O5 S2 C18 F6 . . . . 179.2(2) ?
O7 S2 C18 F6 . . . . 59.1(3) ?
