Cellular confocal fluorescence studies and cytotoxic activity of new Zn(ii) bis(thiosemicarbazonato) complexes
Pascu, Sofia I.; Waghorn, Philip A.; Conry, Timothy D.; Lin, Bonita; Betts, Helen M.; Dilworth, Jonathan R.; Sim, Robert B.; Churchill, Grant C.; Aigbirhio, Franklin I.; Warren, John E.; Dalton Transactions  (2008) 2107–2110; doi:10.1039/b802806k

data_7004103
_publ_section_title
;
 Cellular confocal fluorescence studies and cytotoxic activity of new
 Zn(ii) bis(thiosemicarbazonato) complexes
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2107
_journal_page_last               2110
_journal_paper_doi               10.1039/b802806k
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(Zn2 S4 N14 C46 H44),2(C4 H8 O1)'
_chemical_formula_sum            'C100 H104 N28 O2 S8 Zn4'
_chemical_formula_weight         2248.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-08-10T17:09:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.7880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.391(2)
_cell_length_b                   18.0260(12)
_cell_length_c                   18.1867(11)
_cell_measurement_reflns_used    5794
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      48.492
_cell_measurement_theta_min      7.261
_cell_measurement_wavelength     0.71073
_cell_volume                     12172.1(13)
_computing_cell_refinement       'APEXII (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'SAINT v7.34a (Bruker, 2004)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'APEXII CCD camera on D8 diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7848
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52827
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         3.63
_diffrn_source                   synchrotron
_diffrn_source_type              'Station 16.2 SMX, SRS, Daresbury'
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2004/1 (Bruker-Nonius, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4656
_exptl_crystal_recrystallization_method 'THF/Pentane layer'
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1430
_refine_ls_number_reflns         18597
_refine_ls_number_restraints     1646
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1342P)^2^+3.6203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2374
_reflns_number_gt                11487
_reflns_number_total             18597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802806k.txt
_cod_data_source_block           2BIPY
_cod_original_cell_volume        12172.2(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7004103