New water-soluble polypyridine silver(I) derivatives of 1,3,5-triaza-7-phosphaadamantane (PTA) with significant antimicrobial and antiproliferative activities.
Smoleński, Piotr; Jaros, Sabina W.; Pettinari, Claudio; Lupidi, Giulio; Quassinti, Luana; Bramucci, Massimo; Vitali, Luca A.; Petrelli, Dezemona; Kochel, Andrzej; Kirillov, Alexander M.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6572–6581; doi:10.1039/c3dt33026e

data_7022797
_publ_section_title
;
 New water-soluble polypyridine silver(I) derivatives of
 1,3,5-triaza-7-phosphaadamantane (PTA) with significant antimicrobial and
 antiproliferative activities.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6572
_journal_page_last               6581
_journal_paper_doi               10.1039/c3dt33026e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C16 H20 Ag N5 P, C H4 O, N O3'
_chemical_formula_sum            'C17 H24 Ag N6 O4 P'
_chemical_formula_weight         515.26
_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                 107.36(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.915(3)
_cell_length_b                   20.208(3)
_cell_length_c                   15.138(5)
_cell_measurement_reflns_used    2812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.82
_cell_volume                     2019.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KM4-CCD
_diffrn_measurement_method       /w
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22933
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'crysAlis, Oxford Diffraction, England'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                2812
_reflns_number_total             3614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33026e.txt
_cod_data_source_block           pi3dc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2019.0(11)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7022797