Polyoxometalates Functionalized by Bisphosphonate Ligands: Synthesis, Structural, Magnetic, and Spectroscopic Characterizations and Activity on Tumor Cell Lines
Hani El Moll; Wei Zhu; Eric Oldfield; L. Marleny Rodriguez-Albelo; Pierre Mialane; Jérôme Marrot; Neus Vila; Israel Martyr Mbomekallé; Eric Rivière; Carole Duboc; Anne Dolbecq; Inorganic Chemistry 51 (2012) 7921–7931; doi:10.1021/ic3010079

data_4329769
_publ_contact_author
;
      Dr A. Dolbecq
      Institut Lavoisier, ILV, UMR CNRS 8180
      Universit\'e de Versailles Saint-Quentin-en-Yvelines
      45 Avenue des Etats Unis
      78035 Versailles cedex
      France
;
_publ_contact_author_email       dolbecq@chimie.uvsq.fr
_publ_contact_author_fax         '(33) 1 39 25 43 81'
_publ_contact_author_phone       '(33) 1 39 25 43 83'
_publ_section_title
;
 Polyoxometalates Functionalized by Bisphosphonate Ligands: Synthesis,
 Structural, Magnetic, and Spectroscopic Characterizations and Activity on
 Tumor Cell Lines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7921
_journal_page_last               7931
_journal_paper_doi               10.1021/ic3010079
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C8 H52 Cl Cs0.5 N6.5 O23 P4 W'
_chemical_formula_weight         1017.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 109.726(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.526(3)
_cell_length_b                   10.3824(16)
_cell_length_c                   17.522(3)
_cell_measurement_reflns_used    8373
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.42
_cell_volume                     3001.2(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0092
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            75644
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.852
_exptl_absorpt_correction_T_max  0.8296
_exptl_absorpt_correction_T_min  0.4437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.402
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0297P)^2^+12.4280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                4281
_reflns_number_total             4384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3010079_si_003_4.cif
_cod_data_source_block           W(Ale)2
_cod_original_cell_volume        3001.3(8)
_cod_original_formula_sum        'C8 H52 Cl Cs0.50 N6.50 O23 P4 W'
_cod_database_code               4329769