New silver BioMOFs driven by 1,3,5-triaza-7-phosphaadamantane-7-sulfide (PTAS): synthesis, topological analysis and antimicrobial activity
Jaros, Sabina W.; Smoleński, Piotr; Guedes da Silva, M. Fátima C.; Florek, Magdalena; Król, Jarosław; Staroniewicz, Zdzisław; Pombeiro, Armando J. L.; Kirillov, Alexander M.; CrystEngComm 15 (2013) 8060–; doi:10.1039/c3ce40913a

data_7210567
_publ_section_title
;
 New silver BioMOFs driven by 1,3,5-triaza-7-phosphaadamantane-7-sulfide
 (PTA&#xE001;S): synthesis, topological analysis and antimicrobial
 activity
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              8060
_journal_paper_doi               10.1039/c3ce40913a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C12 H28 Ag4 N6 O10 P2 S4, 2(H2 O)'
_chemical_formula_sum            'C12 H32 Ag4 N6 O12 P2 S4'
_chemical_formula_weight         1074.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.9740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5475(3)
_cell_length_b                   11.4400(3)
_cell_length_c                   13.2092(4)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      44.79
_cell_measurement_theta_min      2.42
_cell_volume                     1355.97(7)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11641
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    3.341
_exptl_absorpt_correction_T_max  0.8312
_exptl_absorpt_correction_T_min  0.7189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    2.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack (1983), 2200 Friedel pairs'
_refine_ls_abs_structure_Flack   0.352(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4740
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+0.8565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0402
_reflns_number_gt                4704
_reflns_number_total             4740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40913a.txt
_cod_data_source_block           Compound2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7210567