In Vitro Evaluation of Rhodium and Osmium RAPTA Analogues: The Case for Organometallic Anticancer Drugs Not Based on Ruthenium
Dorcier, Antoine; Ang, Wee Han; Bolaño, Sandra; Gonsalvi, Luca; Juillerat-Jeannerat, Lucienne; Laurenczy, Gàbor; Peruzzini, Maurizio; Phillips, Andrew D.; Zanobini, Fabrizio; Dyson, Paul J.; Organometallics 25 (2006) 4090–; doi:10.1021/om060394o

data_4075599
_publ_section_title
;
 In Vitro Evaluation of Rhodium and Osmium RAPTA Analogues:&#x00A0; The
 Case for Organometallic Anticancer Drugs Not Based on Ruthenium
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4090
_journal_paper_doi               10.1021/om060394o
_journal_volume                  25
_journal_year                    2006
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H27 Cl2 N3 P Rh'
_chemical_formula_sum            'C16 H27 Cl2 N3 P Rh'
_chemical_formula_weight         466.19
_chemical_name_common            Cp*RhCl2(PTA)
_chemical_name_systematic
;
 Bischloro-Pentamethylcyclodienyl-1,3,5-Triaza-7-phosphaadamantane-
 Rhodium(III)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   8.500(3)
_cell_length_b                   13.382(6)
_cell_length_c                   16.361(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     1861.0(15)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.108596
_diffrn_orient_matrix_UB_12      -0.023769
_diffrn_orient_matrix_UB_13      -0.013053
_diffrn_orient_matrix_UB_21      -0.024159
_diffrn_orient_matrix_UB_22      -0.065830
_diffrn_orient_matrix_UB_23      0.025972
_diffrn_orient_matrix_UB_31      -0.038109
_diffrn_orient_matrix_UB_32      -0.026071
_diffrn_orient_matrix_UB_33      -0.053814
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2310
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.70
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  83
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.9382
_exptl_absorpt_correction_T_min  0.8816
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 xAbs2 - Parkin, S., Moezzi, B. & Hope H. (1995) 
 J. Appl. Cryst. 28, 53-56
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0190
_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^)+(0.0231P)^2^+0.5113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                2180
_reflns_number_total             2310
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            om060394osi20060505_051727.cif
_cod_data_source_block           adp145
_cod_database_code               4075599
_diffrn_standards_decay_corr_max 1.016
_diffrn_standards_decay_corr_min 0.997