Crystal structure of aqua(nitrato-κ<i>O</i>)dioxido{2-[3-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-1,2,4-triazol-5-yl-κ<i>N</i>^4^]phenolato-κ<i>O</i>}uranium(VI) acetonitrile monosolvate monohydrate
Vashchenko, Oleksandr; Raspertova, Ilona; Dyakonenko, Viktoriya; Shishkina, Svitlana; Khomenko, Dmytro; Doroschuk, Roman; Lampeka, Rostislav; Acta Crystallographica Section E 72 (2016) 111–113; doi:10.1107/S205698901502438X

data_2020387
_publ_section_title
;
 Crystal structure of
 aqua(nitrato-\k<i>O</i>)dioxido{2-[3-(pyridin-2-yl-\k<i>N</i>)-1<i>H</i>-1,2,4-triazol-5-yl-\k<i>N</i>^4^]phenolato-\k<i>O</i>}uranium(VI)
 acetonitrile monosolvate monohydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              111
_journal_page_last               113
_journal_paper_doi               10.1107/S205698901502438X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[U (C13 H9 N4 O) (N O3) O2 (H2 O)], C H3 C N, H2 O'
_chemical_formula_moiety         'C13 H11 N5 O7 U, C2 H3 N, H2 O'
_chemical_formula_sum            'C15 H16 N6 O8 U'
_chemical_formula_weight         646.37
_chemical_name_systematic
;Aqua(nitrato-\k<i>O</i>)dioxido{2-[3-(pyridin-2-yl-\k<i>N</i>)-1<i>H</i>-1,2,4-triazol-5-yl-\k<i>N</i>^4^]phenolato-\k<i>O</i>}uranium(VI)
acetonitrile monosolvate monohydrate
;
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 94.829(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0962(3)
_cell_length_b                   7.87839(17)
_cell_length_c                   20.4041(4)
_cell_measurement_reflns_used    4414
_cell_measurement_temperature    294
_cell_measurement_theta_max      31.8680
_cell_measurement_theta_min      3.2980
_cell_volume                     1937.58(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9385
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.089
_exptl_absorpt_coefficient_mu    8.435
_exptl_absorpt_correction_T_max  0.185
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.814
_refine_diff_density_min         -0.878
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0276P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                3936
_reflns_number_total             4446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5435sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020387.cif.'
_cod_original_cell_volume        1937.57(7)
_cod_database_code               2020387
_cod_database_fobs_code          2020387