Crystal structure and Hirshfeld surface analysis of bis(benzoylacetonato)(ethanol)dioxidouranium(VI)
Jabborova, Xolida; Tursinboyeva, Xusnida; Ruzieva, Bakhtigul; Turgunov, Kambarali; Ashurov, Jamshid; Tojiboev, Akmaljon; Daminova, Shahlo; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024010417

data_2023306
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 bis(benzoylacetonato)(ethanol)dioxidouranium(VI)
;
_journal_coeditor_code           EJ2006
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024010417
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[U (C10 H9 O2)2 O2 (C2 H6 O)]'
_chemical_formula_moiety         'C22 H24 O7 U'
_chemical_formula_sum            'C22 H24 O7 U'
_chemical_formula_weight         638.44
_chemical_name_systematic
;
Bis(benzoylacetonato)(ethanol)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   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.8291(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.55214(16)
_cell_length_b                   26.0026(4)
_cell_length_c                   10.3057(2)
_cell_measurement_reflns_used    7001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9440
_cell_measurement_theta_min      3.3690
_cell_volume                     2234.55(7)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_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  0.0850
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22840
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.557
_diffrn_reflns_theta_min         3.399
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    20.787
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.945
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4331
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0559P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                3260
_reflns_number_total             4331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ej2006.cif
_cod_data_source_block           I
_cod_original_cell_volume        2234.56(7)
_cod_database_code               2023306
_shelx_estimated_absorpt_t_min   0.068
_shelx_estimated_absorpt_t_max   0.118
_shelx_hkl_checksum              15055
_shelx_res_checksum              17784