Structural and thermodynamic stability of uranyl-deferiprone complexes and the removal efficacy of U(vi) at the cellular level.
Wang, Xiaomei; Ji, Guoxun; Shi, Cen; Diwu, Juan; Chen, Lanhua; Gui, Daxiang; Wan, Jianmei; Silver, Mark A.; Wang, Jianqiang; Wang, Shuao; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8764–8770; doi:10.1039/c8dt01738g

data_7046529
_publ_section_title
;
 Structural and thermodynamic stability of uranyl-deferiprone complexes
 and the removal efficacy of U(vi) at the cellular level.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8764
_journal_page_last               8770
_journal_paper_doi               10.1039/c8dt01738g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         UO2(C7O2N)2??5H2O
_chemical_formula_sum            'C14 H7 N2 O11 U'
_chemical_formula_weight         617.25
_chemical_melting_point          ?
_chemical_name_common            'uranyl Deferiprone'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-05-20 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                86.128(12)
_cell_angle_beta                 78.578(12)
_cell_angle_gamma                80.403(12)
_cell_formula_units_Z            2
_cell_length_a                   6.792(2)
_cell_length_b                   10.823(4)
_cell_length_c                   13.823(5)
_cell_measurement_reflns_used    4293
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.656
_cell_measurement_theta_min      3.009
_cell_volume                     981.4(6)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  BRUKER
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29532
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.656
_diffrn_reflns_theta_min         3.009
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.659
_exptl_transmission_factor_min   0.454
_refine_diff_density_max         1.064
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4555
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0332P)^2^+2.9731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4293
_reflns_number_total             4555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01738g2.cif
_cod_data_source_block           save
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'n/a' was changed to '?' - the value
is undefined or not given.

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046529.cif.
;
_cod_original_cell_volume        981.5(6)
_cod_database_code               7046529
_shelx_estimated_absorpt_t_min   0.341
_shelx_estimated_absorpt_t_max   0.546
_shelxl_version_number           2014-3
_shelx_res_checksum              76975