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_4518933
_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(C6H4FN2O4)2(C10H8N2)]&#x00B7;3.5H2O'
_chemical_formula_moiety         'C22 H16 Cu F2 N6 O8, 3.5(H2 O)'
_chemical_formula_sum            'C22 H23 Cu F2 N6 O11.5'
_chemical_formula_weight         657.00
_chemical_name_systematic
; 
catena-poly[aqua(mu-4,4&#x00B4;-bipyridine)bis(5-fluorouracil-1-acetato)
copper(II)] - water (1/3.5)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        '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
_cell_angle_beta                 96.920(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.3204(13)
_cell_length_b                   11.0969(6)
_cell_length_c                   27.933(2)
_cell_measurement_reflns_used    3878
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.35
_cell_measurement_wavelength     0.71073
_cell_volume                     5329.7(6)
_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      250(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1075
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47354
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.7421
_exptl_absorpt_correction_T_min  0.6356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            'clear violet'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.023
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1222P)^2^+31.8951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                3399
_reflns_number_total             4880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c11612_si_002.cif
_cod_data_source_block           compound-CP2
_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_original_cell_volume        5329.6(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4518933
_shelx_res_checksum              75089
_shelx_hkl_checksum              40283