Synthesis and Characterization of a Water Stable Uranyl(V) Complex.
Faizova, Radmila; Scopelliti, Rosario; Chauvin, Anne-Sophie; Mazzanti, Marinella; Journal of the American Chemical Society 140 (2018) 13554–13557; doi:10.1021/jacs.8b07885

data_4133013
_publ_section_title
;
 Synthesis and Characterization of a Water Stable Uranyl(V) Complex.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13554
_journal_page_last               13557
_journal_paper_doi               10.1021/jacs.8b07885
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C16 H15 N3 O6 U'
_chemical_formula_sum            'C16 H15 N3 O6 U'
_chemical_formula_weight         583.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-06-25 # Formatted by publCIF

;
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   8.2571(7)
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_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.1990
_cell_measurement_theta_min      6.0690
_cell_volume                     836.16(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
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_computing_molecular_graphics    'Mercury 3.10.1 (CCDC, 2018)'
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
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_diffrn_detector_area_resol_mean 5.2817
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_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
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_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1667
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
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_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
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_exptl_absorpt_correction_T_min  0.008
_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 yellow'
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.659
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.106
_refine_diff_density_max         10.008
_refine_diff_density_min         -4.061
_refine_diff_density_rms         0.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     90
_refine_ls_number_reflns         981
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.1015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1874P)^2^+2.4187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                961
_reflns_number_total             981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b07885_si_002.cif
_cod_data_source_block           rf221
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4133013
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.020
_shelx_estimated_absorpt_t_max   0.157
_shelx_res_checksum              81172
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_publcif_funding_html
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