{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>}(ethanol-κ<i>O</i>)dioxidouranium(VI)
Centore, Roberto; Ahmadi, Mehdi; Peluso, Andrea; Acta Crystallographica Section E 69 (2013) m362–m363; doi:10.1107/S1600536813014669

data_2238144
_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>}(ethanol-\k<i>O</i>)dioxidouranium(VI)
;
_journal_coeditor_code           CV5416
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m362
_journal_page_last               m363
_journal_paper_doi               10.1107/S1600536813014669
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[U (C17 H14 Br N3 O2 S) O2 (C2 H6 O)]'
_chemical_formula_moiety         'C19 H20 Br N3 O5 S U'
_chemical_formula_sum            'C19 H20 Br N3 O5 S U'
_chemical_formula_weight         720.38
_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>}(ethanol-\k<i>O</i>)dioxidouranium(VI)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.428(10)
_cell_angle_beta                 86.870(11)
_cell_angle_gamma                70.379(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3720(17)
_cell_length_b                   11.1380(14)
_cell_length_c                   11.1670(10)
_cell_measurement_reflns_used    110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.622
_cell_measurement_theta_min      4.643
_cell_volume                     1134.7(3)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)
;
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1999)'
_computing_data_reduction
;
EvalCCD (Duisenberg <i>et al.</i>, 2003)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and <i>Mercury</i> (Macrae <i>et
al.</i>,
2006)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare  <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15923
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    9.039
_exptl_absorpt_correction_T_max  0.2651
_exptl_absorpt_correction_T_min  0.1227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5207
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0179P)^2^+1.5042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                4347
_reflns_number_total             5207
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5416.cif
_cod_data_source_block           I
_cod_database_code               2238144
_cod_database_fobs_code          2238144