Synthesis and characterization of new transition metal complexes containing DNA intercalators of the acridine family
Crispini, Alessandra; Pucci, Daniela; Sessa, Stefania; Cataldi, Antonella; Napoli, Anna; Valentini, Alessandra; Ghedini, Mauro; New Journal of Chemistry 27 (2003) 1497–; doi:10.1039/b304288j

data_7050617
_publ_contact_author
;

     Prof. Alessandra Crispini
     Dipartimento di Chimica
     Universit\'a della Calabria
     I-87030 Arcavacata di Rende, Cosenza
     Italy
;
_publ_section_title
;
 Synthesis and characterization of new transition metal complexes
 containing DNA intercalators of the acridine family
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1497
_journal_paper_doi               10.1039/b304288j
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C28 H24 N4 Ni O2'
_chemical_formula_weight         507.22
_chemical_name_systematic
; 
 Bis-4-hydroxy-acridinate-ethylenediaminenickel(II) 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.180(4)
_cell_length_b                   12.346(3)
_cell_length_c                   10.680(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.60
_cell_measurement_theta_min      8.16
_cell_volume                     2267.2(9)
_computing_molecular_graphics    'Bruker SHELXLTL'
_computing_publication_material  'Bruker SHELXLTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2133
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0682P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                1615
_reflns_number_total             2013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304288j.txt
_cod_data_source_block           global
_cod_original_cell_volume        2267.3(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7050617