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_4075601
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H39 Cl N6 P2 Rh, 2(H2 O), Cl'
_chemical_formula_sum            'C22 H43 Cl2 N6 O2 P2 Rh'
_chemical_formula_weight         659.37
_chemical_name_common            'Cp*Rh(PTA)2Cl Cl 2HOH'
_chemical_name_systematic
;
 Chloro-Pentamethylcyclodienyl-Bis-1,3,5-Triaza-7-phosphaadamantane-
 Rhodium(III) Chloride with Water Solvate
;
_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                78.66(3)
_cell_angle_beta                 83.11(3)
_cell_angle_gamma                70.94(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1729(18)
_cell_length_b                   12.325(3)
_cell_length_c                   13.028(3)
_cell_measurement_reflns_used    132
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      0.77
_cell_volume                     1362.5(6)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
DENZO: Z. Otwinowski and W. Minor, Methods in Enzymology, Volume 276: 
Macromolecular Crystallography, part A, p.307-326, 1997, 
C.W. Carter, Jr and R.M. Sweet, Eds., Academic Press
and COLLECT Data collection software, R. Hooft, Nonius B.V., 1998
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEPIII for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1505
_diffrn_reflns_av_sigmaI/netI    0.1902
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14259
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SORTAV (R.H. Blessing, Acta Cryst., (1995), A51, 33-37
 R.H. Blessing, J. Appl. Cryst., (1997), 30, 421-426)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                2640
_reflns_number_total             4815
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            om060394osi20060505_051727.cif
_cod_data_source_block           pjd03
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075601