New 2,6-bis-[uracil-imino] ethylpyridine complexes containing the CdN(6) core: Synthesis, crystal structures, luminescent properties and antiproliferative activity against C6 glioma cells.
Illán-Cabeza, Nuria A; Jiménez-Pulido, Sonia B; Martínez-Martos, José M; Ramírez-Expósito, María J; Moreno-Carretero, Miguel N; Journal of inorganic biochemistry 103 (2009) 1176–1184; doi:10.1016/j.jinorgbio.2009.06.007

data_4033582
_publ_section_title
;
 New 2,6-bis-[uracil-imino] ethylpyridine complexes containing the CdN(6)
 core: Synthesis, crystal structures, luminescent properties and
 antiproliferative activity against C6 glioma cells.
;
_journal_issue                   8
_journal_name_full               'Journal of inorganic biochemistry'
_journal_page_first              1176
_journal_page_last               1184
_journal_paper_doi               10.1016/j.jinorgbio.2009.06.007
_journal_volume                  103
_journal_year                    2009
_chemical_formula_moiety         '2(C42 H50 Cd N18 O8),4(S C N), 10.5(O)'
_chemical_formula_sum            'C88 H100 Cd2 Cl0 N40 O26.5 S4'
_chemical_formula_weight         2495.11
_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                86.632(15)
_cell_angle_beta                 81.428(16)
_cell_angle_gamma                78.591(19)
_cell_formula_units_Z            2
_cell_length_a                   14.245(4)
_cell_length_b                   17.844(4)
_cell_length_c                   22.054(5)
_cell_measurement_temperature    120(2)
_cell_volume                     5431(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD images, thick slices'
_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  0.1183
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            131537
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.9059
_exptl_absorpt_correction_T_min  0.7988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2.10, 2003'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2559
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.001
_refine_diff_density_min         -2.056
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1449
_refine_ls_number_reflns         24919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0859
_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^)+(0.1579P)^2^+16.8870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2694
_reflns_number_gt                15754
_reflns_number_total             24919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CdDAPDAAU-SCN.cif
_cod_data_source_block           import
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_formula_sum        'C88 H100 Cd2 Cl0 N40 O26.50 S4'
_cod_database_code               4033582