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_7015050
_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            'C34.5 H38 Cu N4 O10.5'
_chemical_formula_weight         740.23
_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                74.650(4)
_cell_angle_beta                 79.904(3)
_cell_angle_gamma                68.909(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9068(7)
_cell_length_b                   11.8165(8)
_cell_length_c                   14.7457(10)
_cell_measurement_reflns_used    3012
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.38
_cell_measurement_theta_min      2.57
_cell_volume                     1703.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.970
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53727
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.9014
_exptl_absorpt_correction_T_min  0.8375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, 2002; SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8301
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+1.5614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                7310
_reflns_number_total             8301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01607A.TXT
_cod_data_source_block           x80561
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C34.50 H38 Cu N4 O10.50'
_cod_database_code               7015050