Inhibitory effects of different substituted transition metal-based krebs-type sandwich structures on human hepatocellular carcinoma cells.
Wang, Lu; Yu, K.; Zhu, J.; Zhou, B. B.; Liu, J. R.; Yang, G. Y.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2874–2883; doi:10.1039/c6dt02420c

data_7041872
_publ_section_title
;
 Inhibitory effects of different substituted transition metal-based
 krebs-type sandwich structures on human hepatocellular carcinoma cells.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2874
_journal_page_last               2883
_journal_paper_doi               10.1039/c6dt02420c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C6 H74 Bi2 N4 Na4 O101 W20 Zn2'
_chemical_formula_sum            'C6 H74 Bi2 N4 Na4 O101 W20 Zn2'
_chemical_formula_weight         6136.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/cc1jmqpk
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-30 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                68.787(5)
_cell_angle_beta                 83.447(5)
_cell_angle_gamma                65.422(4)
_cell_formula_units_Z            1
_cell_length_a                   12.549(5)
_cell_length_b                   13.769(5)
_cell_length_c                   17.098(6)
_cell_measurement_reflns_used    2340
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.48
_cell_volume                     2502.3(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS 2014'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_av_unetI/netI     0.1946
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15227
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         2.488
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    26.986
_exptl_absorpt_correction_T_max  0.023
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    4.072
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         5.007
_refine_diff_density_min         -5.466
_refine_diff_density_rms         0.774
_refine_ls_extinction_coef       0.00021(8)
_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   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         11678
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1699P)^2^+1257.0560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5126
_reflns_number_total             11678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02420c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7041872--7041873.cif.'
_cod_database_code               7041872
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
; 
"SADABS v.2.10 (Bruker, 2003) was used for absorption correction. R(int) was 0.1947 before and 0.1181 after correction. The Ratio of minimum to maximum transmission is 0.0435. The \l/2 correction factor is 0.0015"
;
_shelx_res_checksum              4569