A novel polynuclear Cu(i)-sulfur cluster with 1,2-dithiolate-o-carborane ligands as a potential in vitro antitumour agent and its DNA binding properties.
Han, Zhong; Jiang, Jin; Lu, Jing; Li, Dacheng; Cheng, Shuang; Dou, Jianmin; Dalton transactions (Cambridge, England : 2003) 42 (2013) 4777–4780; doi:10.1039/c3dt33076a

data_7021251
_publ_section_title
;
 A novel polynuclear Cu(i)-sulfur cluster with 1,2-dithiolate-o-carborane
 ligands as a potential in vitro antitumour agent and its DNA binding
 properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4777
_journal_page_last               4780
_journal_paper_doi               10.1039/c3dt33076a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C54 H62 B30 Cu6 N8 O0 S6'
_chemical_formula_weight         1721.02
_chemical_name_systematic
;
?
;
_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                97.9060(10)
_cell_angle_beta                 92.9090(10)
_cell_angle_gamma                114.878(2)
_cell_formula_units_Z            2
_cell_length_a                   14.4921(12)
_cell_length_b                   17.1266(15)
_cell_length_c                   17.9121(18)
_cell_measurement_reflns_used    4756
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.893
_cell_measurement_theta_min      2.813
_cell_volume                     3965.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20091
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.7638
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         13772
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0661
_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^)+(0.1030P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1995
_reflns_number_gt                7659
_reflns_number_total             13772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33076a.txt
_cod_data_source_block           111126d
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7021251