(Butan-2-ol-κ<i>O</i>)[2-({(ethylsulfanyl)[2-(2-oxidobenzylidene-κ<i>O</i>)hydrazinylidene-κ<i>N</i>^2^]methyl}iminomethyl)phenolato-κ<i>O</i>]dioxidouranium(VI)
Takjoo, Reza; Najafi, Atefeh; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) m255–m256; doi:10.1107/S160053681200431X

data_2233835
_publ_section_title
;
 (Butan-2-ol-\k<i>O</i>)[2-({(ethylsulfanyl)[2-(2-oxidobenzylidene-\k<i>O</i>)hydrazinylidene-\k<i>N</i>^2^]methyl}iminomethyl)phenolato-\k<i>O</i>]dioxidouranium(VI)
;
_journal_coeditor_code           HB6617
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m255
_journal_page_last               m256
_journal_paper_doi               10.1107/S160053681200431X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[U (C17 H15 N3 O2 S) O2 (C4 H10 O)]'
_chemical_formula_moiety         'C21 H25 N3 O5 S U'
_chemical_formula_sum            'C21 H25 N3 O5 S U'
_chemical_formula_weight         669.53
_chemical_name_systematic
;
(Butan-2-ol-\k<i>O</i>)[2-({(ethylsulfanyl)[2-(2-oxidobenzylidene-
\k<i>O</i>)hydrazinylidene-\k<i>N</i>^2^]methyl}iminomethyl)phenolato-
\k<i>O</i>]dioxidouranium(VI)
;
_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                 97.326(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3803(2)
_cell_length_b                   14.3999(3)
_cell_length_c                   14.0264(4)
_cell_measurement_reflns_used    8576
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.23
_cell_volume                     2279.81(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
;
X-SEED (Barbour, 2001) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15878
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.248
_exptl_absorpt_correction_T_max  0.7133
_exptl_absorpt_correction_T_min  0.2645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.809
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5262
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+8.1201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                4493
_reflns_number_total             5262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6617.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233835
_cod_database_fobs_code          2233835