Influence of Structural Variation on the Anticancer Activity of RAPTA-Type Complexes: ptn versus pta
Renfrew, Anna K.; Phillips, Andrew D.; Egger, Alexander E.; Hartinger, Christian G.; Bosquain, Sylvain S.; Nazarov, Alexey A.; Keppler, Bernhard K.; Gonsalvi, Luca; Peruzzini, Maurizio; Dyson, Paul J.; Organometallics 28 (2009) 1165–; doi:10.1021/om800899e

data_4068480
_publ_section_title
;
 Influence of Structural Variation on the Anticancer Activity of
 RAPTA-Type Complexes: ptn versus pta
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1165
_journal_paper_doi               10.1021/om800899e
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C13 H22 Cl N3 P Ru, B F4'
_chemical_formula_sum            'C13 H22 B Cl F4 N3 P Ru'
_chemical_formula_weight         474.64
_chemical_name_common            C6H6Ru(Me)PTN.BF4
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                113.158(11)
_cell_angle_beta                 108.410(10)
_cell_angle_gamma                101.856(9)
_cell_formula_units_Z            4
_cell_length_a                   12.4204(12)
_cell_length_b                   12.8814(13)
_cell_length_c                   13.3447(18)
_cell_measurement_reflns_used    5623
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.4256
_cell_measurement_theta_min      2.7127
_cell_volume                     1724.4(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 
;
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.859
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w-\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10310
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8

Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5205
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0547P)^2^+0.1259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                4021
_reflns_number_total             5205
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            om800899e_si_001.cif
_cod_data_source_block           pd482
_cod_original_cell_volume        1724.4(3)
_cod_database_code               4068480