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_4068482
_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         'C17 H30 Cl1 N3 P Ru, C H2 Cl2, B F4'
_chemical_formula_sum            'C18 H32 B Cl3 F4 N3 P Ru'
_chemical_formula_weight         615.67
_chemical_name_common            pCymRu(Me)PTN.BF4
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_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            4
_cell_length_a                   12.6112(13)
_cell_length_b                   12.8196(15)
_cell_length_c                   15.4543(11)
_cell_measurement_reflns_used    125
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.809
_cell_measurement_theta_min      3.580
_cell_volume                     2498.5(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'Apex II CCD'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonus KappaCCD'
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51795
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.48
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2.03 (Bruker, 2001)
 R.H. Blessing, Acta Cryst. (1995), a51, 33-38
;
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4391
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0128P)^2^+2.3862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                4012
_reflns_number_total             4391
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            om800899e_si_001.cif
_cod_data_source_block           pd453
_cod_original_sg_symbol_H-M      'P n a 2 1'
_cod_database_code               4068482