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_1549787
_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         'C64 H64 Fe N10 O10 U2'
_chemical_formula_sum            'C64 H64 Fe N10 O10 U2'
_chemical_formula_weight         1665.16
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-05-09 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 145.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   24.296(3)
_cell_measurement_reflns_used    18539
_cell_measurement_temperature    100.01(10)
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_cell_measurement_theta_min      3.7100
_cell_volume                     8465(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_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    -65.00  32.00   1.00    3.74    --  -40.91  38.00 -30.00   97
  2  \w     71.00 103.00   1.00    3.74    --   40.91 162.00 -41.00   32
  3  \w    109.00 178.00   1.00   14.96    --  111.85  61.00-150.00   69
  4  \w    128.00 165.00   1.00   14.96    --  111.85 -15.00  30.00   37
  5  \w     89.00 171.00   1.00   14.96    --  111.85  77.00  90.00   82
  6  \w    152.00 178.00   1.00   14.96    --  111.85 125.00  30.00   26
  7  \w     95.00 124.00   1.00   14.96    --  111.85 125.00  30.00   29
  8  \w     86.00 159.00   1.00   14.96    --  111.85  45.00 150.00   73
  9  \w     77.00 108.00   1.00   14.96    --  111.85 -94.00 120.00   31
 10  \w     77.00 122.00   1.00   14.96    --  111.85-125.00  30.00   45
 11  \w     58.00 138.00   1.00   14.96    --  111.85 -45.00 -90.00   80
 12  \w     71.00 109.00   1.00   14.96    --  111.85 -94.00-180.00   38
 13  \w     43.00  97.00   1.00    3.74    --   40.91-125.00-180.00   54
 14  \w     42.00  93.00   1.00   14.96    --  111.85 -94.00 -60.00   51
 15  \w     43.00 138.00   1.00   14.96    --  111.85 -61.00  60.00   95
 16  \w     48.00 138.00   1.00   14.96    --  111.85 -45.00 150.00   90
 17  \w     44.00 120.00   1.00   14.96    --  111.85-125.00  90.00   76
 18  \w     23.00  97.00   1.00    3.74    --   40.91-125.00  30.00   74
 19  \w    -75.00  39.00   1.00    3.74    --  -40.91  19.00-150.00  114
 20  \w   -115.00 -35.00   1.00    3.74    --  -40.91 -38.00  30.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_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  0.0238
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30689
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.184
_diffrn_reflns_theta_min         3.368
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.408
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (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 pale red'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       prism
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.461
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         8737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+6.8282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8306
_reflns_number_total             8737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02099j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1549786--1549792.cif.'
_cod_original_cell_volume        8465(4)
_cod_database_code               1549787
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              48295
_shelx_fab_checksum              19078