Ligand-controlled self-assembly of Ag(I) complexes with cyano-containing ligands and their tunable antimicrobial activities
Han, Jing; Ye, Na; Zhang, Xu; Yu, Zhong; Wang, Jun; Zhang, Yongdi; Wan, Yi; Inorganica Chimica Acta 512 (2020) 119873–; doi:10.1016/j.ica.2020.119873

data_1564088
_publ_section_title
;
 Ligand-controlled self-assembly of Ag(I) complexes with cyano-containing
 ligands and their tunable antimicrobial activities
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119873
_journal_paper_doi               10.1016/j.ica.2020.119873
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety
'C32 H16 Ag2 F6 N4 O4, 2(C12 H2 F8 O2), H2 O, C6 H6'
_chemical_formula_sum            'C62 H28 Ag2 F22 N4 O9'
_chemical_formula_weight         1606.62
_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   mixed
_cell_angle_alpha                76.12(2)
_cell_angle_beta                 82.706(19)
_cell_angle_gamma                77.964(18)
_cell_formula_units_Z            2
_cell_length_a                   12.157(11)
_cell_length_b                   14.178(13)
_cell_length_c                   17.996(18)
_cell_measurement_reflns_used    8767
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.3211
_cell_measurement_theta_min      2.7653
_cell_volume                     2935(5)
_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      296.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.1485
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14580
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.169
_exptl_absorpt_coefficient_mu    0.801
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         10212
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_gt           0.0667
_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/[\s^2^(Fo^2^)+(0.0643P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1784
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4118
_reflns_number_total             10212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4.cif
_cod_data_source_block           4
_cod_database_code               1564088
_shelx_estimated_absorpt_t_max   0.901
_shelx_estimated_absorpt_t_min   0.790
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6A of O6
 At 1.5 times of:
  All O(H,H) groups, H4A of O4, H3A of O3, H5 of O5
2. Restrained distances
 O6-H6A
 0.85 with sigma of 0.02
3. Rigid bond restraints
 C31, C32
 with sigma for 1-2 distances of 1 and sigma for 1-3 distances of 1
 C32, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(F4) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 O5(H5), O3(H3A), O4(H4A), O9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29),
  C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
5.c Fitted hexagon refined as free rotating group:
 C57(C58,C59,C60,C61,C62)
;
_shelx_res_checksum              41660
_shelx_hkl_checksum              7046
_olex2_submission_special_instructions 'No special instructions were received'