Acetylcholine-like and Trimethylglycine-like PTA (1,3,5-Triaza-7-phosphaadamantane) Derivatives for the Development of Innovative Ru- and Pt-Based Therapeutic Agents.
Ferretti, Valeria; Fogagnolo, Marco; Marchi, Andrea; Marvelli, Lorenza; Sforza, Fabio; Bergamini, Paola; Inorganic chemistry 53 (2014) 4881–4890; doi:10.1021/ic402953s

data_4338319
_publ_section_title
;
 Acetylcholine-like and Trimethylglycine-like PTA
 (1,3,5-Triaza-7-phosphaadamantane) Derivatives for the Development of
 Innovative Ru- and Pt-Based Therapeutic Agents.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4881
_journal_page_last               4890
_journal_paper_doi               10.1021/ic402953s
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C33 H39 Cl N3 O2 P2 Ru, F6 P'
_chemical_formula_sum            'C33 H39 Cl F6 N3 O2 P3 Ru'
_chemical_formula_weight         853.10
_chemical_name_systematic
;
[Ruthenium(II) (?5-cyclopentadienyl)-chloro-triphenylphosphine- N-(2-acetoxy)ethyl-1, 3, 5-triaza-7-phosphaadamantane-P] hexafluorophosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.3770(16)
_cell_angle_beta                 75.9990(15)
_cell_angle_gamma                75.979(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3552(3)
_cell_length_b                   14.1403(5)
_cell_length_c                   14.8980(6)
_cell_measurement_reflns_used    12060
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.0
_cell_volume                     1751.87(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
 SHELXL-97 (Sheldrick, 1997); WINGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w 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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12060
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+0.2757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                5030
_reflns_number_total             6386
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic402953s_si_001.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 4338319.cif.'
_cod_database_code               4338319