#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:45:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180052 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/46/7034614.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_7034614
loop_
_publ_author_name
'Kalinowska-Lis, Urszula'
'Felczak, Aleksandra'
'Chęcińska, Lilianna'
'Zawadzka, Katarzyna'
'Patyna, Emilia'
'Lisowska, Katarzyna'
'Ochocki, Justyn'
_publ_section_title
;
 Synthesis, characterization and antimicrobial activity of water-soluble
 silver(i) complexes of metronidazole drug and selected counter-ions.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8178
_journal_page_last               8189
_journal_paper_doi               10.1039/c5dt00403a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H36 Ag2 N12 O12, 2(B F4)'
_chemical_formula_sum            'C24 H36 Ag2 B2 F8 N12 O12'
_chemical_formula_weight         1074.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-09-26 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.399(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4446(1)
_cell_length_b                   9.3099(1)
_cell_length_c                   19.9718(2)
_cell_measurement_reflns_used    37666
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.9830
_cell_measurement_theta_min      2.8700
_cell_volume                     1931.77(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
; 
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe, E.
Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood
(2008). J. Appl. Cryst. 41, 466--470.

Spek, A. L. (2009). Acta Cryst. D65, 148--155.
;
_computing_publication_material
;
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.

Westrip, S. P. (2010). J. Appl. Cryst. 43, 920--925.
;
_computing_structure_refinement
;  
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
;
_computing_structure_solution
;  
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26084
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.130
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0183
_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)+(0.0233P)²+1.7579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3456
_reflns_number_total             3584
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00403a3.cif
_cod_data_source_block           complex4
_cod_depositor_comments
'Adding full bibliography for 7034611--7034615.cif.'
_cod_database_code               7034614
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.715
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.52689(2) 0.41097(2) 0.07723(2) 0.01680(6) Uani 1 1 d . . . . .
O1 O 0.18679(14) 0.44225(16) 0.19212(9) 0.0290(3) Uani 1 1 d D . . . .
O2 O 0.34319(15) 0.88330(17) 0.23550(10) 0.0380(4) Uani 1 1 d . . . . .
O3 O 0.52474(16) 0.91673(17) 0.24596(11) 0.0406(4) Uani 1 1 d . . . . .
O4 O 0.98231(14) 0.30597(15) 0.06368(9) 0.0272(3) Uani 1 1 d D . . . .
O5 O 0.78094(16) -0.07750(16) -0.02960(12) 0.0418(4) Uani 1 1 d . . . . .
O6 O 0.57608(15) -0.09402(15) -0.08038(9) 0.0327(3) Uani 1 1 d . . . . .
N1 N 0.42975(14) 0.56062(16) 0.10507(9) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.29027(13) 0.64995(15) 0.12953(8) 0.0152(3) Uani 1 1 d . . . . .
N3 N 0.42388(16) 0.85120(18) 0.22047(10) 0.0252(3) Uani 1 1 d . . . . .
N4 N 0.63557(14) 0.25816(16) 0.06053(9) 0.0167(3) Uani 1 1 d . . . . .
N5 N 0.80083(14) 0.13858(15) 0.07561(9) 0.0166(3) Uani 1 1 d . . . . .
N6 N 0.68206(16) -0.03925(17) -0.03507(10) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.48714(17) 0.6736(2) 0.15586(10) 0.0188(4) Uani 1 1 d . . . . .
H1 H 0.5720 0.7074 0.1770 0.023 Uiso 1 1 calc R U . . .
C2 C 0.40246(17) 0.72975(19) 0.17119(10) 0.0175(3) Uani 1 1 d . . . . .
C3 C 0.31163(16) 0.54744(18) 0.09045(10) 0.0142(3) Uani 1 1 d . . . . .
C4 C 0.22000(18) 0.4336(2) 0.03926(12) 0.0216(4) Uani 1 1 d . . . . .
H4A H 0.1328 0.4735 0.0077 0.032 Uiso 1 1 calc R U . . .
H4B H 0.2230 0.3554 0.0731 0.032 Uiso 1 1 calc R U . . .
H4C H 0.2435 0.3965 0.0031 0.032 Uiso 1 1 calc R U . . .
C5 C 0.17237(16) 0.6650(2) 0.12989(11) 0.0205(4) Uani 1 1 d . . . . .
H5A H 0.0989 0.6223 0.0802 0.025 Uiso 1 1 calc R U . . .
H5B H 0.1538 0.7683 0.1302 0.025 Uiso 1 1 calc R U . . .
C6 C 0.1848(2) 0.5932(2) 0.20138(13) 0.0269(4) Uani 1 1 d . . . . .
H6A H 0.2652 0.6245 0.2512 0.032 Uiso 1 1 calc R U . . .
H6B H 0.1113 0.6200 0.2051 0.032 Uiso 1 1 calc R U . . .
C7 C 0.58763(17) 0.15156(19) 0.00444(10) 0.0187(3) Uani 1 1 d . . . . .
H7 H 0.4992 0.1323 -0.0339 0.022 Uiso 1 1 calc R U . . .
C8 C 0.68857(18) 0.07795(18) 0.01302(11) 0.0177(4) Uani 1 1 d . . . . .
C9 C 0.76408(16) 0.24834(18) 0.10275(10) 0.0156(3) Uani 1 1 d . . . . .
C10 C 0.85193(17) 0.3467(2) 0.16917(11) 0.0204(4) Uani 1 1 d . . . . .
H10A H 0.9214 0.2911 0.2137 0.031 Uiso 1 1 calc R U . . .
H10B H 0.8038 0.3979 0.1875 0.031 Uiso 1 1 calc R U . . .
H10C H 0.8886 0.4162 0.1502 0.031 Uiso 1 1 calc R U . . .
C11 C 0.93540(18) 0.09134(19) 0.11217(13) 0.0231(4) Uani 1 1 d . . . . .
H11A H 0.9380 -0.0148 0.1104 0.028 Uiso 1 1 calc R U . . .
H11B H 0.9874 0.1213 0.1691 0.028 Uiso 1 1 calc R U . . .
C12 C 0.9938(2) 0.1541(2) 0.06908(14) 0.0285(4) Uani 1 1 d . . . . .
H12A H 1.0859 0.1274 0.0982 0.034 Uiso 1 1 calc R U . . .
H12B H 0.9499 0.1129 0.0144 0.034 Uiso 1 1 calc R U . . .
H1A H 0.212(3) 0.408(3) 0.2346(12) 0.041(8) Uiso 1 1 d D . . . .
H4 H 1.044(2) 0.339(3) 0.1053(13) 0.046(8) Uiso 1 1 d D . . . .
B1 B 0.21932(18) 0.2606(2) -0.14882(12) 0.0190(4) Uani 1 1 d D . . . .
F1 F 0.32053(10) 0.33206(13) -0.08294(6) 0.0287(3) Uani 1 1 d D . . . .
F2 F 0.19733(11) 0.32199(12) -0.21897(6) 0.0288(3) Uani 1 1 d D . . . .
F3 F 0.10990(11) 0.26900(15) -0.14751(8) 0.0363(3) Uani 1 1 d D . . . .
F4A F 0.2594(15) 0.1182(6) -0.1454(6) 0.0309(12) Uani 0.83(7) 1 d D . P A 1
F4B F 0.226(7) 0.1124(17) -0.158(3) 0.023(6) Uani 0.17(7) 1 d D . P A 2
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'
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'
F F 0.0171 0.0103 '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'
B B 0.0013 0.0007 '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_3
N1 Ag1 N4 174.86(6) .
N1 Ag1 Ag1 93.74(4) 3_665
N4 Ag1 Ag1 90.51(4) 3_665
C6 O1 H1A 106.7(19) .
C12 O4 H4 107(2) .
C3 N1 C1 107.26(14) .
C3 N1 Ag1 127.03(12) .
C1 N1 Ag1 124.46(12) .
C3 N2 C2 105.84(14) .
C3 N2 C5 125.63(14) .
C2 N2 C5 128.45(14) .
O3 N3 O2 124.28(16) .
O3 N3 C2 116.18(15) .
O2 N3 C2 119.53(16) .
C9 N4 C7 107.37(14) .
C9 N4 Ag1 126.39(12) .
C7 N4 Ag1 126.25(12) .
C9 N5 C8 105.97(14) .
C9 N5 C11 124.71(15) .
C8 N5 C11 129.17(15) .
O6 N6 O5 124.30(17) .
O6 N6 C8 117.02(16) .
O5 N6 C8 118.67(16) .
C2 C1 N1 108.23(15) .
C2 C1 H1 125.9 .
N1 C1 H1 125.9 .
C1 C2 N2 108.07(15) .
C1 C2 N3 126.13(16) .
N2 C2 N3 125.79(15) .
N1 C3 N2 110.60(15) .
N1 C3 C4 123.61(15) .
N2 C3 C4 125.79(15) .
C3 C4 H4A 109.5 .
C3 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C3 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
N2 C5 C6 112.22(15) .
N2 C5 H5A 109.2 .
C6 C5 H5A 109.2 .
N2 C5 H5B 109.2 .
C6 C5 H5B 109.2 .
H5A C5 H5B 107.9 .
O1 C6 C5 108.46(15) .
O1 C6 H6A 110.0 .
C5 C6 H6A 110.0 .
O1 C6 H6B 110.0 .
C5 C6 H6B 110.0 .
H6A C6 H6B 108.4 .
C8 C7 N4 107.93(16) .
C8 C7 H7 126.0 .
N4 C7 H7 126.0 .
C7 C8 N5 108.22(15) .
C7 C8 N6 126.60(17) .
N5 C8 N6 125.16(16) .
N4 C9 N5 110.50(15) .
N4 C9 C10 123.95(15) .
N5 C9 C10 125.55(15) .
C9 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C9 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
N5 C11 C12 111.82(16) .
N5 C11 H11A 109.3 .
C12 C11 H11A 109.3 .
N5 C11 H11B 109.3 .
C12 C11 H11B 109.3 .
H11A C11 H11B 107.9 .
O4 C12 C11 111.56(15) .
O4 C12 H12A 109.3 .
C11 C12 H12A 109.3 .
O4 C12 H12B 109.3 .
C11 C12 H12B 109.3 .
H12A C12 H12B 108.0 .
F3 B1 F1 110.13(15) .
F3 B1 F2 110.25(15) .
F1 B1 F2 109.20(15) .
F3 B1 F4B 101(2) .
F1 B1 F4B 120(3) .
F2 B1 F4B 105.2(14) .
F3 B1 F4A 112.4(6) .
F1 B1 F4A 107.0(6) .
F2 B1 F4A 107.7(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.1098(14) .
Ag1 N4 2.1121(14) .
Ag1 Ag1 3.2310(3) 3_665
O1 C6 1.419(2) .
O1 H1A 0.792(17) .
O2 N3 1.233(2) .
O3 N3 1.226(2) .
O4 C12 1.419(2) .
O4 H4 0.820(17) .
O5 N6 1.227(2) .
O6 N6 1.227(2) .
N1 C3 1.337(2) .
N1 C1 1.360(2) .
N2 C3 1.349(2) .
N2 C2 1.384(2) .
N2 C5 1.478(2) .
N3 C2 1.425(2) .
N4 C9 1.339(2) .
N4 C7 1.364(2) .
N5 C9 1.349(2) .
N5 C8 1.382(2) .
N5 C11 1.478(2) .
N6 C8 1.426(2) .
C1 C2 1.354(2) .
C1 H1 0.9500 .
C3 C4 1.478(2) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.506(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.356(3) .
C7 H7 0.9500 .
C9 C10 1.482(2) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.516(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
B1 F3 1.379(2) .
B1 F1 1.391(2) .
B1 F2 1.394(2) .
B1 F4B 1.401(15) .
B1 F4A 1.404(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A F4A 0.792(17) 2.15(2) 2.905(8) 161(3) 4_566
O4 H4 O1 0.820(17) 1.922(18) 2.735(2) 171(3) 1_655
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
C3 N1 C1 C2 -0.7(2)
Ag1 N1 C1 C2 -168.62(12)
N1 C1 C2 N2 0.3(2)
N1 C1 C2 N3 -178.75(17)
C3 N2 C2 C1 0.19(19)
C5 N2 C2 C1 176.94(16)
C3 N2 C2 N3 179.23(17)
C5 N2 C2 N3 -4.0(3)
O3 N3 C2 C1 6.0(3)
O2 N3 C2 C1 -173.29(19)
O3 N3 C2 N2 -172.82(18)
O2 N3 C2 N2 7.8(3)
C1 N1 C3 N2 0.79(19)
Ag1 N1 C3 N2 168.36(11)
C1 N1 C3 C4 -178.30(16)
Ag1 N1 C3 C4 -10.7(2)
C2 N2 C3 N1 -0.61(19)
C5 N2 C3 N1 -177.48(15)
C2 N2 C3 C4 178.46(17)
C5 N2 C3 C4 1.6(3)
C3 N2 C5 C6 94.9(2)
C2 N2 C5 C6 -81.3(2)
N2 C5 C6 O1 -69.84(19)
C9 N4 C7 C8 -0.33(19)
Ag1 N4 C7 C8 179.43(12)
N4 C7 C8 N5 0.5(2)
N4 C7 C8 N6 -177.85(16)
C9 N5 C8 C7 -0.41(19)
C11 N5 C8 C7 175.18(17)
C9 N5 C8 N6 177.93(16)
C11 N5 C8 N6 -6.5(3)
O6 N6 C8 C7 -12.3(3)
O5 N6 C8 C7 166.73(19)
O6 N6 C8 N5 169.67(17)
O5 N6 C8 N5 -11.3(3)
C7 N4 C9 N5 0.07(19)
Ag1 N4 C9 N5 -179.69(11)
C7 N4 C9 C10 179.35(16)
Ag1 N4 C9 C10 -0.4(2)
C8 N5 C9 N4 0.21(18)
C11 N5 C9 N4 -175.63(15)
C8 N5 C9 C10 -179.05(16)
C11 N5 C9 C10 5.1(3)
C9 N5 C11 C12 -97.5(2)
C8 N5 C11 C12 87.7(2)
N5 C11 C12 O4 53.8(2)
