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_1564086
_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
'0.5(C38 H24 Ag4 F12 N4 O8), H2 O, 2(C12 H2 F8 O2)'
_chemical_formula_sum            'C43 H18 Ag2 F22 N2 O9'
_chemical_formula_weight         1340.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 91.177(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.860(4)
_cell_length_b                   7.7860(11)
_cell_length_c                   22.864(3)
_cell_measurement_reflns_used    6127
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.0143
_cell_measurement_theta_min      2.3542
_cell_volume                     4602.6(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10967
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.354
_exptl_absorpt_coefficient_mu    0.999
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4049
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0566P)^2^+5.6569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3594
_reflns_number_total             4049
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           ww
_cod_database_code               1564086
_shelx_estimated_absorpt_t_max   0.833
_shelx_estimated_absorpt_t_min   0.818
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C21-C25
 1.45 with sigma of 0.01
 C20-C25 = C22-C25
 2.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C19(0.5) H19(0.5) C20(0.5) H20(0.5) C21(0.5) C22(0.5) H22(0.5)
 C23(0.5) H23(0.5) C24(0.5) H24(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5)
5.a Riding coordinates:
 O1W(H1W), O3(H3), O4(H4)
5.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24)
5.c Fitted hexagon refined as free rotating group:
 C19(C20,C21,C22,C23,C24)
5.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_shelx_res_checksum              29387
_shelx_hkl_checksum              70424
_olex2_submission_special_instructions 'No special instructions were received'