[Ru(η6-p-cymene)Cl2(pta)] (pta = 1,3,5-triaza-7-phosphatricyclo[3.3.1.1]decane): a water soluble compound that exhibits pH dependent DNA binding providing selectivity for diseased cells
Allardyce, Claire S.; Dyson, Paul J.; Ellis, David J.; Heath, Sarah L.; Chemical Communications  (2001) 1396–; doi:10.1039/b104021a

data_7111178
_publ_contact_author             'Dr Paul J. Dyson'
_publ_section_title
;
 [Ru(\h6-p-cymene)Cl2(pta)] (pta =
 1,3,5-triaza-7-phosphatricyclo[3.3.1.1]decane): a water soluble compound
 that exhibits pH dependent DNA binding providing selectivity for diseased
 cells
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1396
_journal_paper_doi               10.1039/b104021a
_journal_year                    2001
_chemical_formula_sum            'C17 H28 Cl4 N3 P Ru'
_chemical_formula_weight         548.26
_chemical_name_common            RATPA-c
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2180(11)
_cell_length_b                   15.8021(13)
_cell_length_c                   20.8468(18)
_cell_measurement_reflns_used    6964
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.23
_cell_volume                     4354.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18611
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.927999
_exptl_absorpt_correction_T_min  0.656631
_exptl_absorpt_correction_type   semi_empirical
_exptl_absorpt_process_details   'repeated and equivalent reflections'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.607
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0825P)^2^+2.9107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                4825
_reflns_number_total             5356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104021asup1.cif
_cod_data_source_block           ihs90s
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7111178