Relaxometric properties and biocompatibility of a novel nanostructured fluorinated gadolinium metal-organic framework.
Trovarelli, Letizia; Mirarchi, Alessandra; Arcuri, Cataldo; Bruscoli, Stefano; Bereshchenko, Oxana; Febo, Marta; Carniato, Fabio; Costantino, Ferdinando; Dalton transactions (Cambridge, England : 2003) 53 (2024) 15937–15945; doi:10.1039/d4dt02134g

data_7716980
_publ_section_title
;
 Relaxometric properties and biocompatibility of a novel nanostructured
 fluorinated gadolinium metal-organic framework.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15937
_journal_page_last               15945
_journal_paper_doi               10.1039/d4dt02134g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C12 H2 F6 Gd O7, C3 H6 N O'
_chemical_formula_sum            'C15 H8 F6 Gd N O8'
_chemical_formula_weight         601.47
_chemical_name_systematic
;
 GdF4BDC
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-11-09T10:18:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.8000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7894(2)
_cell_length_b                   21.8151(6)
_cell_length_c                   10.1789(3)
_cell_measurement_reflns_used    1300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     1709.30(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38028
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    3.994
_exptl_absorpt_correction_T_max  0.746100
_exptl_absorpt_correction_T_min  0.596300
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
 prysmatic
;
_exptl_crystal_F_000             1148
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5243
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+3.0763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                4683
_reflns_number_total             5243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt02134g2.cif
_cod_data_source_block           lt5_0m
_cod_depositor_comments          'Adding full bibliography for 7716980.cif.'
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C15 H8 F6 Gd N1 O8'
_cod_database_code               7716980