Bioactive fragments synergically involved in the design of new generation Pt(ii) and Pd(ii)-based anticancer compounds
Pucci, Daniela; Bellusci, Anna; Bernardini, Sergio; Bloise, Rossana; Crispini, Alessandra; Federici, Giorgio; Liguori, Paola; Lucas, Maria Fatima; Russo, Nino; Valentini, Alessandra; Dalton Transactions  (2008) 5897–5904; doi:10.1039/b808093c

data_7004504
_publ_section_title
;
 Bioactive fragments synergically involved in the design of new
 generation Pt(ii) and Pd(ii)-based anticancer compounds
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5897
_journal_page_last               5904
_journal_paper_doi               10.1039/b808093c
_journal_year                    2008
_chemical_formula_moiety         'C51 H77 N2 O6 Pt, C F3 O3 S, H2 O'
_chemical_formula_sum            'C52 H79 F3 N2 O10 Pt S'
_chemical_formula_weight         1176.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.443(4)
_cell_angle_beta                 97.657(4)
_cell_angle_gamma                105.588(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4536(10)
_cell_length_b                   11.7638(15)
_cell_length_c                   27.970(3)
_cell_measurement_reflns_used    5130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.26
_cell_volume                     2652.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0828
_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       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            35297
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.752
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         10839
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                8658
_reflns_number_total             10839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808093c.txt
_cod_data_source_block           (1)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7004504