Crystal structures of three uranyl-acetate-bipyridine complexes crystallized from hydraulic fracking fluid.
Whittington, Abigail A.; Keimowitz, Alison R.; Tanski, Joseph M.; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229623010288

data_2312365
_publ_section_title
;
 Crystal structures of three uranyl-acetate-bipyridine complexes
 crystallized from hydraulic fracking fluid.
;
_journal_coeditor_code           EQ3014
_journal_issue                   1
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229623010288
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[U (C2 H3 O2)2 O2 (C10 H8 N2)]'
_chemical_formula_moiety         'C14 H14 N2 O6 U'
_chemical_formula_sum            'C14 H14 N2 O6 U'
_chemical_formula_weight         544.30
_chemical_name_systematic
Bis(acetato-\k^2^<i>O</i>,<i>O</i>')(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')dioxidouranium(VI)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.106(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7340(8)
_cell_length_b                   19.010(2)
_cell_length_c                   10.6154(11)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    125.(2)
_cell_measurement_theta_max      30.5391
_cell_measurement_theta_min      2.2079
_cell_volume                     1551.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX3 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL2014 (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL2014 (Sheldrick, 2008),
OLEX2 (Dolomanov <i>et al.</i>,  2009), and
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      125.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0160
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_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37906
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.14
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    10.492
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS: Bruker, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0136P)^2^+1.5912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0337
_refine_ls_wR_factor_ref         0.0346
_reflns_number_gt                4280
_reflns_number_total             4720
_reflns_threshold_expression     'I > 2\s(I)'
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