{4-Bromo-2-[(2-{(ethylsulfanyl)[(2-oxidobenzylidene-κ<i>O</i>)amino-κ<i>N</i>]methylidene}hydrazinylidene-κ<i>N</i>^1^)methyl]phenolato-κ<i>O</i>}(butan-2-ol-κ<i>O</i>)dioxidouranium(VI)
Takjoo, Reza; Ahmadi, Mehdi; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) m279–m280; doi:10.1107/S1600536812005077

data_2233845
_publ_section_title
;
 {4-Bromo-2-[(2-{(ethylsulfanyl)[(2-oxidobenzylidene-\k<i>O</i>)amino-\k<i>N</i>]methylidene}hydrazinylidene-\k<i>N</i>^1^)methyl]phenolato-\k<i>O</i>}(butan-2-ol-\k<i>O</i>)dioxidouranium(VI)
;
_journal_coeditor_code           HB6627
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m279
_journal_page_last               m280
_journal_paper_doi               10.1107/S1600536812005077
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[U (C17 H14 Br N3 O2) O2 (C4 H10 O)]'
_chemical_formula_moiety         'C21 H24 Br N3 O5 S U'
_chemical_formula_sum            'C21 H24 Br N3 O5 S U'
_chemical_formula_weight         748.43
_chemical_name_systematic
;
{4-Bromo-2-[(2-{(ethylsulfanyl)[(2-oxidobenzylidene-\k<i>O</i>)amino-
\k<i>N</i>]methylidene}hydrazinylidene-\k<i>N</i>^1^)methyl]phenolato-
\k<i>O</i>}(butan-2-ol-\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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.094(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4795(2)
_cell_length_b                   14.6450(3)
_cell_length_c                   14.3383(6)
_cell_measurement_reflns_used    5878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5017
_cell_measurement_theta_min      2.2637
_cell_volume                     2386.50(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       \w
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17329
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.600
_exptl_absorpt_correction_T_max  0.6730
_exptl_absorpt_correction_T_min  0.1823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.969
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5495
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0173P)^2^+17.3449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                4365
_reflns_number_total             5495
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6627.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233845
_cod_database_fobs_code          2233845