Synthesis and characterization of polyoxometalate-based silver(i) phenylethynide compounds with antibacterial and antifungal activities
Hu, Ting; Li, Yu-Hang; Kuang, Xiao-Fei; Lu, Can-Zhong; CrystEngComm  (2017) –; doi:10.1039/C7CE00180K

data_7228461
_publ_section_title
;
 Synthesis and characterization of polyoxometalate-based silver(i)
 phenylethynide compounds with antibacterial and antifungal activities
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00180K
_journal_year                    2017
_chemical_formula_sum            'C84 H100 Ag12 O50 S10 Si W12'
_chemical_formula_weight         5758.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.960(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6616(12)
_cell_length_b                   22.0358(12)
_cell_length_c                   30.4391(18)
_cell_measurement_reflns_used    5119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4820
_cell_measurement_theta_min      2.9790
_cell_volume                     13324.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            23962
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    12.266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58096
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            kelly-green
_exptl_crystal_density_diffrn    2.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             10520
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         11713
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                7275
_reflns_number_total             11713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00180k2.cif
_cod_data_source_block           5
_cod_original_cell_volume        13324.6(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7228461