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_1549791
_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         'C42 H42 Fe N7 O5 U, C5 H5 N, 0.5(C6 H14)'
_chemical_formula_sum            'C50 H54 Fe N8 O5 U'
_chemical_formula_weight         1140.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 118.260(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5691(7)
_cell_length_b                   13.9341(3)
_cell_length_c                   19.6431(6)
_cell_measurement_reflns_used    17136
_cell_measurement_temperature    139.99(13)
_cell_measurement_theta_max      75.4570
_cell_measurement_theta_min      4.0390
_cell_volume                     4717.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 3.10 (CCDC, 2017)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_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      1.00  78.00   1.00    1.00    --   42.51 -99.00  60.00   77
  2  \w     37.00 131.00   1.00    2.00    --  109.26 -61.00 150.00   94
  3  \w     34.00  70.00   1.00    2.00    --  109.26 -94.00 120.00   36
  4  \w     35.00 109.00   1.00    2.00    --  109.26 -94.00  60.00   74
  5  \w     67.00 112.00   1.00    2.00    --  109.26-111.00 -60.00   45
  6  \w     37.00 116.00   1.00    2.00    --  109.26-111.00-180.00   79
  7  \w     33.00 134.00   1.00    2.00    --  109.26 -30.00-150.00  101
  8  \w     85.00 146.00   1.00    2.00    --  109.26  77.00-150.00   61
  9  \w    102.00 154.00   1.00    2.00    --  109.26 111.00-150.00   52
 10  \w    100.00 127.00   1.00    2.00    --  109.26 178.00  60.00   27
 11  \w     58.00 104.00   1.00    2.00    --  109.26 178.00 120.00   46
 12  \w     32.00 162.00   1.00    2.00    --  109.26 -15.00  30.00  130
 13  \w     33.00 110.00   1.00    2.00    --  109.26-111.00  30.00   77
 14  \w    -41.00  -3.00   1.00    1.00    --  -42.51 125.00-180.00   38
 15  \w    -68.00  -4.00   1.00    1.00    --  -42.51 125.00 -90.00   64
 16  \w    -85.00 -54.00   1.00    1.00    --  -42.51 125.00-180.00   31
 17  \w   -116.00 -18.00   1.00    1.00    --  -42.51 -37.00-180.00   98
 18  \w   -114.00 -24.00   1.00    1.00    --  -42.51 -37.00  90.00   90
;
_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  0.0454
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34891
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.947
_diffrn_reflns_theta_min         4.073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.500
_exptl_absorpt_correction_T_max  0.390
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.116
_refine_diff_density_max         2.267
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0605P)^2^+1.0751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8885
_reflns_number_total             9657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02099j2.cif
_cod_data_source_block           sw16
_cod_depositor_comments
'Adding full bibliography for 1549786--1549792.cif.'
_cod_database_code               1549791
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.130
_shelx_estimated_absorpt_t_max   0.325
_shelx_res_checksum              37623