Platinum(ii) compounds bearing bone-targeting group: synthesis, crystal structure and antitumor activity
Xue, Zuqin; Lin, Miaoxin; Zhu, Jianhui; Zhang, Junfeng; Li, Yizhi; Guo, Zijian; Chemical Communications 46 (2010) 1212–; doi:10.1039/b922222g

data_7105264
_publ_section_title
;
 Platinum(ii) compounds bearing bone-targeting group: synthesis,
 crystal structure and antitumor activity
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              1212
_journal_paper_doi               10.1039/b922222g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C17 H32 Cl2 N2 O6 P2 Pt'
_chemical_formula_sum            'C17 H32 Cl2 N2 O6 P2 Pt'
_chemical_formula_weight         688.38
_chemical_melting_point          ?
_chemical_name_common
;
cis-Dichloro-(tetraethyl2-(2-(pyridin-2-yl)ethylamino) ethane-
1,1-diyldiphosphonate-N,N')-platinum(ii)
;
_chemical_name_systematic
;
cis-Dichloro-(tetraethyl2-(2-(pyridin-2-yl)ethylamino)
ethane-1,1-diyldiphosphonate-N,N')-platinum(ii)
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.3520(10)
_cell_angle_beta                 79.000(3)
_cell_angle_gamma                69.699(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6732(11)
_cell_length_b                   8.831(2)
_cell_length_c                   19.131(2)
_cell_measurement_reflns_used    2051
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.62
_cell_volume                     1193.3(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6290
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    6.273
_exptl_absorpt_correction_T_max  0.25
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.724
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                3847
_reflns_number_total             4516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922222g.txt
_cod_data_source_block           281223a_0m
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7105264