The effect of iron binding on uranyl(v) stability.
Faizova, Radmila; White, Sarah; Scopelliti, Rosario; Mazzanti, Marinella; Chemical science 9 (2018) 7520–7527; doi:10.1039/c8sc02099j

data_1549790
_publ_section_title
;
 The effect of iron binding on uranyl(v) stability.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              7520
_journal_page_last               7527
_journal_paper_doi               10.1039/c8sc02099j
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C99 H99 Fe3 N17 O10 U2, 2(I)'
_chemical_formula_sum            'C99 H99 Fe3 I2 N17 O10 U2'
_chemical_formula_weight         2584.36
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-05-09 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                99.7615(17)
_cell_angle_beta                 95.7326(16)
_cell_angle_gamma                98.8026(16)
_cell_formula_units_Z            2
_cell_length_a                   13.7743(3)
_cell_length_b                   21.1783(4)
_cell_length_c                   24.4520(5)
_cell_measurement_reflns_used    27599
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.8220
_cell_measurement_theta_min      3.8820
_cell_volume                     6888.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 3.10 (CCDC, 2017)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1333
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     22.00  64.00   1.00    1.82    --   42.26  37.00 -90.00   42
  2  \w    126.00 163.00   1.00    7.28    --  110.51  61.00-150.00   37
  3  \w     84.00 175.00   1.00    7.28    --  110.51  30.00-180.00   91
  4  \w     92.00 134.00   1.00    7.28    --  110.51 -45.00-120.00   42
  5  \w     85.00 163.00   1.00    7.28    --  110.51  30.00 -90.00   78
  6  \w     81.00 122.00   1.00    7.28    --  110.51  61.00-150.00   41
  7  \w     37.00  65.00   1.00    7.28    --  110.51 -45.00-120.00   28
  8  \w     38.00 120.00   1.00    7.28    --  110.51-125.00   0.00   82
  9  \w     97.00 122.00   1.00    7.28    --  110.51-127.00 -88.00   25
 10  \w     63.00 134.00   1.00    7.28    --  110.51 -61.00  60.00   71
 11  \w     66.00 140.00   1.00    7.28    --  110.51 -77.00 150.00   74
 12  \w     85.00 178.00   1.00    7.28    --  110.51  45.00 120.00   93
 13  \w    105.00 175.00   1.00    7.28    --  110.51 143.00 157.00   70
 14  \w     39.00  81.00   1.00    1.82    --   42.26 -99.00   0.00   42
 15  \w     30.00 108.00   1.00    7.28    --  110.51 -94.00  90.00   78
 16  \w     49.00  91.00   1.00    7.28    --  110.51-125.00  60.00   42
 17  \w      1.00  51.00   1.00    1.82    --   42.26 -99.00 -60.00   50
 18  \w    -95.00  -8.00   1.00    1.82    --  -42.26 125.00 120.00   87
 19  \w   -112.00 -17.00   1.00    1.82    --  -42.26 -77.00   0.00   95
 20  \w   -117.00 -26.00   1.00    1.82    --  -42.26 -37.00  60.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53233
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.188
_diffrn_reflns_theta_min         3.274
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.901
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       plate
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.087
_refine_diff_density_max         5.508
_refine_diff_density_min         -2.564
_refine_diff_density_rms         0.194
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         27994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0864P)^2^+23.0602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24816
_reflns_number_total             27994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02099j2.cif
_cod_data_source_block           sw76
_cod_depositor_comments
'Adding full bibliography for 1549786--1549792.cif.'
_cod_original_cell_volume        6888.8(2)
_cod_database_code               1549790
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.093
_shelx_estimated_absorpt_t_max   0.400
_shelx_res_checksum              36962
_shelx_fab_checksum              78848