Transition Metal Substituted Sandwich-Type Polyoxometalates with Strong Metal–C (imidazole) Bond as Anticancer Agents
Zhao, Hongxia; Tao, Li; Zhang, Fengmin; Zhang, Ying; Liu, Yanqing; Xu, Hongjie; Diao, Guowang; Ni, Lubin; Chemical Communications  (2018) –; doi:10.1039/C8CC07884J

data_7122761
_publ_section_title
;
 Transition Metal Substituted Sandwich-Type Polyoxometalates with Strong
 Metal--C (imidazole) Bond as Anticancer Agents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC07884J
_journal_year                    2018
_chemical_formula_sum            'C25 N10 Na1.7 Ni5.3 O82 Sb2 W18'
_chemical_formula_weight         5655.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-02 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.014(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4271(14)
_cell_length_b                   22.3391(14)
_cell_length_c                   25.7151(15)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5398
_cell_measurement_theta_min      2.2709
_cell_volume                     11768.2(13)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            55150
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.809
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    18.885
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bluk
_exptl_crystal_F_000             9908
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.496
_refine_diff_density_min         -2.436
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       0.000107(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         12881
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+636.8115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10150
_reflns_number_total             12881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07884j2.cif
_cod_data_source_block           Na1Ni5_1
_cod_original_formula_sum        'C25 N10 Na1.70 Ni5.30 O82 Sb2 W18'
_cod_database_code               7122761
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
;
 ?
;
_shelx_res_checksum              49534
_shelx_hkl_checksum              32267
_shelx_fab_checksum              24415