Syntheses, Structures, and Antimicrobial Activity of New Remarkably Light-Stable and Water-Soluble Tris(pyrazolyl)methanesulfonate Silver(I) Derivatives of N-Methyl-1,3,5-triaza-7-phosphaadamantane Salt - [mPTA]BF4.
Smoleński, Piotr; Pettinari, Claudio; Marchetti, Fabio; Guedes da Silva, M Fátima C; Lupidi, Giulio; Badillo Patzmay, Gretta Veronica; Petrelli, Dezemona; Vitali, Luca A.; Pombeiro, Armando J. L.; Inorganic chemistry 54 (2015) 434–440; doi:10.1021/ic501855k

data_4341983
_publ_section_title
;
 Syntheses, Structures, and Antimicrobial Activity of New Remarkably
 Light-Stable and Water-Soluble Tris(pyrazolyl)methanesulfonate Silver(I)
 Derivatives of N-Methyl-1,3,5-triaza-7-phosphaadamantane Salt -
 [mPTA]BF4.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              434
_journal_page_last               440
_journal_paper_doi               10.1021/ic501855k
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C28 H60 Ag N12 P4, 4(C10 H9 N6 O3 S), B F4'
_chemical_formula_sum            'C68 H96 Ag B F4 N36 O12 P4 S4'
_chemical_formula_weight         2056.61
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.888(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3697(18)
_cell_length_b                   22.755(3)
_cell_length_c                   29.247(4)
_cell_measurement_reflns_used    8714
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.28
_cell_volume                     10045(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            146439
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.9160
_exptl_absorpt_correction_T_min  0.8759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1212
_refine_ls_number_reflns         22208
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+13.1778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                16258
_reflns_number_total             22208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501855k_si_003.cif
_cod_data_source_block           piotr1682
_cod_depositor_comments          'Adding full bibliography for 4341983.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4341983