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_4033580
_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         'C42 H50 Cd N18 O8, 2(N O3), 4(C2 H3 N)'
_chemical_formula_sum            'C45 H62 Cd2 Cl4 N18 O11'
_chemical_formula_weight         1397.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 113.835(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.247(4)
_cell_length_b                   10.2318(8)
_cell_length_c                   26.386(5)
_cell_measurement_temperature    120(2)
_cell_volume                     5740.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            90350
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.8329
_exptl_absorpt_correction_T_min  0.4947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2.10, 2003'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.660
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         13115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+21.2828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                11229
_reflns_number_total             13115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CdDAPDAAU-CdCl4.cif
_cod_data_source_block           import
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        5740.9(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4033580