Synthesis, structures and biomolecular interactions of new silver(I) 5,5-diethylbarbiturate complexes of monophosphines targeting Gram-positive bacteria and breast cancer cells
Yilmaz, Veysel T.; Icsel, Ceyda; Batur, Jenaidullah; Aydinlik, Seyma; Cengiz, Murat; Büyükgüngör, Orhan; Dalton Trans.  (2017) –; doi:10.1039/C7DT01286A

data_7043117
_publ_section_title
;
 Synthesis, structures and biomolecular interactions of new silver(I)
 5,5-diethylbarbiturate complexes of monophosphines targeting
 Gram-positive bacteria and breast cancer cells
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01286A
_journal_year                    2017
_chemical_formula_moiety         'C26 H44 Ag N2 O3 P, 0.5(C2 H3 N)'
_chemical_formula_sum            'C27 H45.5 Ag N2.5 O3 P'
_chemical_formula_weight         571.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-05-22 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                97.443(4)
_cell_angle_beta                 90.550(4)
_cell_angle_gamma                116.452(4)
_cell_formula_units_Z            2
_cell_length_a                   10.8443(6)
_cell_length_b                   11.5236(6)
_cell_length_c                   13.6228(7)
_cell_measurement_reflns_used    17125
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.50
_cell_volume                     1506.96(15)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\w scan rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17151
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.496
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.8432
_exptl_absorpt_correction_T_min  0.7446
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5873
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+1.5990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4914
_reflns_number_total             5873
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01286a2.cif
_cod_data_source_block           CCDC_1533732
_cod_database_code               7043117
_shelx_shelxl_version_number     2016/6
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              16839
_shelx_fab_checksum              34024