[<i>S</i>-Allyl-4-(4-hydroxy-2-oxidobenzylidene-κ<i>O</i>)-1-(2-oxidobenzylidene-κ<i>O</i>)isothiosemicarbazidato-κ^2^<i>N</i>^1^,<i>N</i>^4^](ethanol-κ<i>O</i>)dioxidouranium(VI) ethanol monosolvate
Takjoo, Reza; Dutkiewicz, Grzegorz; Kubicki, Maciej; Acta Crystallographica Section E 67 (2011) m1824–m1825; doi:10.1107/S1600536811049579

data_2232853
_publ_contact_author
;
Maciej Kubicki
Faculty of Chemistry
Adam Mickiewicz University
Grunwaldzka 6
60-780 Pozna\'n
Poland
;
_publ_section_title
;
 [<i>S</i>-Allyl-4-(4-hydroxy-2-oxidobenzylidene-\k<i>O</i>)-1-(2-oxidobenzylidene-\k<i>O</i>)isothiosemicarbazidato-\k^2^<i>N</i>^1^,<i>N</i>^4^](ethanol-\k<i>O</i>)dioxidouranium(VI)
 ethanol monosolvate
;
_journal_coeditor_code           LH5378
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1824
_journal_page_last               m1825
_journal_paper_doi               10.1107/S1600536811049579
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[U (C18 H15 N3 O3 S) O2 (C2 H6 O)], C2 H6 O'
_chemical_formula_moiety         'C20 H21 N3 O6 S U, C2 H6 O'
_chemical_formula_sum            'C22 H27 N3 O7 S U'
_chemical_formula_weight         715.56
_chemical_name_systematic
;
[<i>S</i>-Allyl-4-(4-hydroxy-2-oxidobenzylidene-\k<i>O</i>)-1-(2-
oxidobenzylidene-\k<i>O</i>)isothiosemicarbazidato-
\k^2^<i>N</i>^1^,<i>N</i>^4^](ethanol-\k<i>O</i>)dioxidouranium(VI)
ethanol monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.195(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0152(4)
_cell_length_b                   17.6609(4)
_cell_length_c                   13.1076(3)
_cell_measurement_reflns_used    4645
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.2179
_cell_measurement_theta_min      2.8001
_cell_volume                     2626.79(13)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    6.30
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.475
_refine_diff_density_min         -1.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5467
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+2.0206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                4148
_reflns_number_total             5467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5378.cif
_cod_data_source_block           global
_cod_original_cell_volume        2626.79(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232853