Rational Design of Copper(II)-Uracil Nanoprocessed Coordination Polymers to Improve Their Cytotoxic Activity in Biological Media.
Vegas, Verónica G; Latorre, Ana; Marcos, María Luisa; Gómez-García, Carlos J; Castillo, Óscar; Zamora, Félix; Gómez, Jacobo; Martínez-Costas, José; Vázquez López, Miguel; Somoza, Álvaro; Amo-Ochoa, Pilar; ACS applied materials & interfaces 13 (2021) 36948–36957; doi:10.1021/acsami.1c11612

data_4518932
_publ_contact_author
;
 Pilar Amo-Ochoa. Departamento de Quimica Inorganica. 
 Facultad de Ciencias
 Universidad Autonoma de Madrid, E-28049 Madrid, Spain
;
_publ_section_title
;
 Rational Design of Copper(II)-Uracil Nanoprocessed Coordination Polymers
 to Improve Their Cytotoxic Activity in Biological Media.
;
_journal_issue                   31
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              36948
_journal_page_last               36957
_journal_paper_doi               10.1021/acsami.1c11612
_journal_volume                  13
_journal_year                    2021
_chemical_formula_iupac          '[Cu(C10H8N2)(C6H5N2O4)2]&#x00B7;3H2O'
_chemical_formula_moiety         'C22 H18 Cu N6 O8, 3(H2 O)'
_chemical_formula_sum            'C22 H24 Cu N6 O11'
_chemical_formula_weight         612.01
_chemical_name_systematic
; 
catena-poly[aqua(mu-4,4&#x00B4;-bipyridine)(mu-uracil-1-acetato)(uracil-1-acetato)
copper(II)] trihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                105.732(3)
_cell_angle_beta                 96.365(3)
_cell_angle_gamma                114.941(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2489(6)
_cell_length_b                   10.3638(5)
_cell_length_c                   15.0581(9)
_cell_measurement_reflns_used    23532
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.348
_cell_measurement_theta_min      2.268
_cell_measurement_wavelength     0.71073
_cell_volume                     1348.68(14)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       \w
_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  0.0652
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23534
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.268
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4921
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1182P)^2^+2.4286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                3524
_reflns_number_total             4921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am1c11612_si_002.cif
_cod_data_source_block           compound-CP1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518932--4518933.cif.
;
_cod_database_code               4518932
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              51845
_shelx_hkl_checksum              71705
_shelx_fab_checksum              14908