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_1549786
_publ_section_title
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 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         'C27 H28 N4 O5 U, C5 H5 N'
_chemical_formula_sum            'C32 H33 N5 O5 U'
_chemical_formula_weight         805.66
_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-2018/1
_audit_update_record
;
2018-05-09 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                82.2874(17)
_cell_angle_beta                 68.197(3)
_cell_angle_gamma                79.3609(17)
_cell_formula_units_Z            2
_cell_length_a                   10.3182(3)
_cell_length_b                   12.47104(19)
_cell_length_c                   12.8143(3)
_cell_measurement_reflns_used    9156
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.7620
_cell_measurement_theta_min      4.6560
_cell_volume                     1500.76(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    'Mercury 3.10 (CCDC, 2017)'
_computing_publication_material  'CIFTAb (Sheldrick, 2015)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.971
_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  31.00   1.00    5.00    --  -40.91  57.00 -30.00   96
  2  \w    -96.00  -2.00   1.00    5.00    --  -40.91 125.00   0.00   94
  3  \w   -108.00 -19.00   1.00    5.00    --  -40.91 -38.00  90.00   89
  4  \w     53.00  97.00   1.00    5.00    --   40.91-125.00-180.00   44
  5  \w     54.00 107.00   1.00   15.00    --  111.85 -94.00-120.00   53
  6  \w     90.00 116.00   1.00   15.00    --  111.85-125.00-120.00   26
  7  \w     36.00 135.00   1.00   15.00    --  111.85 -30.00  30.00   99
  8  \w     91.00 175.00   1.00   15.00    --  111.85  45.00  60.00   84
  9  \w    108.00 140.00   1.00   15.00    --  111.85 -61.00 150.00   32
 10  \w     97.00 122.00   1.00   15.00    --  111.85-125.00  60.00   25
 11  \w     49.00  76.00   1.00   15.00    --  111.85-125.00  60.00   27
 12  \w     49.00 108.00   1.00   15.00    --  111.85 -94.00  90.00   59
 13  \w     49.00 124.00   1.00   15.00    --  111.85 -30.00 120.00   75
 14  \w     42.00 114.00   1.00   15.00    --  111.85 -61.00 120.00   72
 15  \w     36.00 141.00   1.00   15.00    --  111.85 -77.00 -60.00  105
 16  \w     30.00 149.00   1.00   15.00    --  111.85 -15.00-120.00  119
 17  \w   -112.00 -23.00   1.00    5.00    --  -40.91 -38.00-180.00   89
;
_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  0.0183
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10197
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.995
_diffrn_reflns_theta_min         3.616
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.630
_exptl_absorpt_correction_T_max  0.406
_exptl_absorpt_correction_T_min  0.074
_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 intense orange'
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.121
_refine_diff_density_max         1.890
_refine_diff_density_min         -2.137
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.00075(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0425P)^2^+3.0872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6044
_reflns_number_total             6064
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02099j2.cif
_cod_data_source_block           rf76b
_cod_depositor_comments
'Adding full bibliography for 1549786--1549792.cif.'
_cod_database_code               1549786
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.082
_shelx_estimated_absorpt_t_max   0.254
_shelx_res_checksum              6672
_publcif_funding_html
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;