A bioinspired metal-organic approach to cross-linked functional 3D nanofibrous hydro- and aero-gels with effective mixture separation of nucleobases by molecular recognition.
Vegas, V. G.; Beobide, G.; Castillo, O.; Reyes, E.; Gómez-García, C J; Zamora, F.; Amo-Ochoa, P; Nanoscale 12 (2020) 14699–14707; doi:10.1039/d0nr04166a

data_1558328
_publ_section_title
;
 A bioinspired metal-organic approach to cross-linked functional 3D
 nanofibrous hydro- and aero-gels with effective mixture separation of
 nucleobases by molecular recognition.
;
_journal_issue                   27
_journal_name_full               Nanoscale
_journal_page_first              14699
_journal_page_last               14707
_journal_paper_doi               10.1039/d0nr04166a
_journal_volume                  12
_journal_year                    2020
_chemical_formula_iupac          '[Cu(C10H8N2)(C6H5N2O4)(C2H3O2)].3H2O'
_chemical_formula_moiety         'C18 H16 Cu N4 O6, 3(H2 O)'
_chemical_formula_sum            'C18 H22 Cu N4 O9'
_chemical_formula_weight         501.93
_chemical_name_systematic
'catena-poly[aqua(mu-4,4'-bipyridine)(mu-acetato)(uracil-1-acetato)copper(II)] trihydrate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-03-05 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   21.561(3)
_cell_length_b                   35.637(5)
_cell_length_c                   11.1216(17)
_cell_measurement_reflns_used    21054
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.346
_cell_measurement_theta_min      2.138
_cell_measurement_wavelength     0.71073
_cell_volume                     8545(2)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1207
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21054
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         2.138
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platy
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                2512
_reflns_number_total             3823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nr04166a2.cif
_cod_data_source_block           compound-1
_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 1558328.cif.
;
_cod_database_code               1558328
_shelx_res_checksum              96799