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_7228459
_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            'C144 H132 Ag19 O50 P S8 W12'
_chemical_formula_weight         7205.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                93.702(3)
_cell_angle_beta                 101.547(6)
_cell_angle_gamma                101.388(7)
_cell_formula_units_Z            1
_cell_length_a                   13.6613(15)
_cell_length_b                   18.0152(9)
_cell_length_c                   18.7774(6)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      3.33
_cell_volume                     4412.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42160
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    10.009
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            dark-yellow
_exptl_crystal_density_diffrn    2.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.282
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1074
_refine_ls_number_reflns         15225
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+20.3828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                10780
_reflns_number_total             15225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00180k2.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7228459