Influence of selected inorganic counter-ions on the structure and antimicrobial properties of silver(i) complexes with imidazole-containing ligands
Kalinowska-Lis, Urszula; Felczak, Aleksandra; Chęcińska, Lilianna; Małecka, Magdalena; Lisowska, Katarzyna; Ochocki, Justyn; New J. Chem. 40 (2016) 694–; doi:10.1039/C5NJ02514A

data_7055167
_publ_section_title
;
 Influence of selected inorganic counter-ions on the structure and
 antimicrobial properties of silver(i) complexes with imidazole-containing
 ligands
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              694
_journal_paper_doi               10.1039/C5NJ02514A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C16 H24 Ag2 N8 O4, 2(Cl O4)'
_chemical_formula_sum            'C16 H24 Ag2 Cl2 N8 O12'
_chemical_formula_weight         807.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-04 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                106.201(2)
_cell_angle_beta                 95.799(2)
_cell_angle_gamma                119.067(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6600(2)
_cell_length_b                   10.7580(2)
_cell_length_c                   13.6855(3)
_cell_measurement_reflns_used    13559
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.1760
_cell_measurement_theta_min      2.2370
_cell_volume                     1263.90(6)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_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). <i>J. Appl. Cryst.</i> <b>41</b>, 466--470.
A. L. Spek (2009). <i>Acta Cryst.</i> D<b>65</b>, 148--155.
;
_computing_publication_material
;
Sheldrick, G. M. (2015). <i>Acta Cryst.</i> C<b>71</b>, 3--8.
Westrip, S. P. (2010). <i>J. Appl. Cryst.</i> <b>43</b>, 920--925.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution
;
Sheldrick, G. M. (2015). <i>Acta Cryst.</i> A<b>71</b>, 3--8.
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w 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  0.0138
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16910
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.220
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0065(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2015)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+0.6374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7007
_reflns_number_total             7321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02514a3.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
Adding full bibliography for 7055167--7055169.cif.

2018-06-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety
'C16 H24 Ag2 N8 O4, 2(C8 H12 Ag N4 O2), 4(Cl O4)'
_cod_original_formula_sum        'C32 H48 Ag4 Cl4 N16 O24'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1614.14
_cod_database_code               7055167
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.930
_shelx_res_checksum              70405