Non-classical anticancer agents: synthesis and biological evaluation of zinc(II) heteroleptic complexes.
Liguori, Paola F.; Valentini, Alessandra; Palma, Mariagrazia; Bellusci, Anna; Bernardini, Sergio; Ghedini, Mauro; Panno, Maria Luisa; Pettinari, Claudio; Marchetti, Fabio; Crispini, Alessandra; Pucci, Daniela; Dalton transactions (Cambridge, England : 2003) 39 (2010) 4205–4212; doi:10.1039/b922101h

data_7024857
_publ_section_title
;
 Non-classical anticancer agents: synthesis and biological evaluation of
 zinc(II) heteroleptic complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4205
_journal_page_last               4212
_journal_paper_doi               10.1039/b922101h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C42 H54 N2 O4 Zn'
_chemical_formula_sum            'C42 H54 N2 O4 Zn'
_chemical_formula_weight         716.24
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.235(5)
_cell_angle_beta                 86.019(6)
_cell_angle_gamma                75.809(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8621(16)
_cell_length_b                   13.4763(18)
_cell_length_c                   14.342(2)
_cell_measurement_reflns_used    8497
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      1.92
_cell_volume                     1984.8(5)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34037
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6749
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0891P)^2^+0.0497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                3967
_reflns_number_total             6749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922101h.txt
_cod_data_source_block           (5)
_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               7024857