Synthesis, characterization, DNA-binding study and anticancer properties of ternary metal(ii) complexes of edda and an intercalating ligand
Ng, Chew Hee; Kong, King Chow; Von, Sze Tin; Balraj, Pauline; Jensen, Paul; Thirthagiri, Eswary; Hamada, Hirokazu; Chikira, Makoto; Dalton Transactions  (2008) 447–454; doi:10.1039/b709269e

data_7003040
_publ_section_title
;
 Synthesis, characterization, DNA-binding study and anticancer
 properties of ternary metal(ii) complexes of edda and an intercalating
 ligand
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              447
_journal_page_last               454
_journal_paper_doi               10.1039/b709269e
_journal_year                    2008
_chemical_formula_moiety         'C18 H18 Cu N4 O4, 5(H2 O)'
_chemical_formula_sum            'C18 H28 Cu N4 O9'
_chemical_formula_weight         507.98
_chemical_name_common
;(N,N'-ethylenediaminediacetato)(1,10-
phenanthroline)copper(ii) pentahydrate
;
_chemical_name_systematic
;
(N,N'-ethylenediaminediacetato)(1,10-phenanthroline)copper(II) pentahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                65.609(2)
_cell_angle_beta                 70.409(2)
_cell_angle_gamma                73.771(2)
_cell_formula_units_Z            2
_cell_length_a                   9.897(1)
_cell_length_b                   11.233(2)
_cell_length_c                   11.851(2)
_cell_measurement_reflns_used    7062
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2892
_cell_measurement_theta_min      2.2143
_cell_volume                     1115.1(3)
_computing_cell_refinement       'SAINT Ver. 6.45 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.054 (Bruker-AXS, 1998)'
_computing_data_reduction        'SAINT Ver. 6.45'
_computing_molecular_graphics    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_computing_publication_material  'modiCIFer-12162005 (Guzei, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length
of fibre supported on a thin piece of copper wire
inserted in a copper mounting pin. The crystal was
quenched in a cold nitrogen gas stream from an
Oxford Cryosystems Cryostream.
;
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11229
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0.07
_diffrn_standards_number         162
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian (Coppens et al., 1965), XPREP (Bruker, 1995)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5197
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0368P)^2^+0.2268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                4638
_reflns_number_total             5197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709269e.txt
_cod_data_source_block           twh06pj1
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7003040