Aliphatic Dicarboxylate Directed Assembly of Silver(I) 1,3,5-Triaza-7-phosphaadamantane Coordination Networks: Topological Versatility and Antimicrobial Activity
Jaros, Sabina W.; Guedes da Silva, M. Fátima C.; Florek, Magdalena; Oliveira, M. Conceição; Smoleński, Piotr; Pombeiro, Armando J. L.; Kirillov, Alexander M.; Crystal Growth & Design 14 (2014) 5408–; doi:10.1021/cg500557r

data_4517087
_publ_section_title
;
 Aliphatic Dicarboxylate Directed Assembly of Silver(I)
 1,3,5-Triaza-7-phosphaadamantane Coordination Networks: Topological
 Versatility and Antimicrobial Activity
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5408
_journal_paper_doi               10.1021/cg500557r
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C8 H14 Ag N3 O2 P, H2 O'
_chemical_formula_sum            'C8 H16 Ag N3 O3 P'
_chemical_formula_weight         341.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.110(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8789(3)
_cell_length_b                   17.7009(8)
_cell_length_c                   11.7679(6)
_cell_measurement_reflns_used    3239
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.92
_cell_volume                     1383.35(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9951
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         2.917
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_T_max  0.8463
_exptl_absorpt_correction_T_min  0.5518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_platon_squeeze_details
;
 PLATON/SQUEEZE was used to treat one badly disordered water molecule
 in the asymmetric unit. It was removed from the model, but not included 
 in the empirical formula. 
;
_refine_diff_density_max         1.794
_refine_diff_density_min         -2.763
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2528
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0109P)^2^+35.2191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2106
_reflns_number_total             2528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500557r_si_002.cif
_cod_data_source_block           Compound1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517087
_shelx_estimated_absorpt_t_min   0.552
_shelx_estimated_absorpt_t_max   0.846
_shelxl_version_number           2013-4
_shelx_res_checksum              12799
_shelx_hkl_checksum              24240