Bis-phenanthroline copper(II) phthalate complexes are potent in vitro antitumour agents with 'self-activating' metallo-nuclease and DNA binding properties.
Kellett, Andrew; O'Connor, Mark; McCann, Malachy; McNamara, Mary; Lynch, Patrick; Rosair, Georgina; McKee, Vickie; Creaven, Bernie; Walsh, Maureen; McClean, Siobhan; Foltyn, Agnieszka; O'Shea, Denis; Howe, Orla; Devereux, Michael; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1024–1027; doi:10.1039/c0dt01607a

data_7015051
_publ_section_title
;
 Bis-phenanthroline copper(II) phthalate complexes are potent in vitro
 antitumour agents with 'self-activating' metallo-nuclease and DNA
 binding properties.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1024
_journal_page_last               1027
_journal_paper_doi               10.1039/c0dt01607a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C68 H79 Cu2 N8 O23.5'
_chemical_formula_weight         1511.47
_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                100.665(14)
_cell_angle_beta                 108.868(15)
_cell_angle_gamma                107.973(12)
_cell_formula_units_Z            1
_cell_length_a                   12.598(2)
_cell_length_b                   12.866(2)
_cell_length_c                   13.330(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      4.85
_cell_volume                     1844.8(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_method       '\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  0.0168
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6627
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.8910
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Siemens XSCANS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             789
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6314
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0869P)^2^+3.9663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                4973
_reflns_number_total             6314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01607A.TXT
_cod_data_source_block           jgb88
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1844.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C68 H79 Cu2 N8 O23.50'
_cod_database_code               7015051