(Dimethyl sulfoxide-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; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) m244–m245; doi:10.1107/S1600536812003789

data_2233832
_publ_section_title
;
 (Dimethyl
 sulfoxide-\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           HB6614
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m244
_journal_page_last               m245
_journal_paper_doi               10.1107/S1600536812003789
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[U (C17 H15 N3 O2 S) O2 (C2 H6 O S)]'
_chemical_formula_moiety         'C19 H21 N3 O5 S2 U'
_chemical_formula_sum            'C19 H21 N3 O5 S2 U'
_chemical_formula_weight         673.54
_chemical_name_systematic
'(Dimethyl sulfoxide-\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 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.714(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6988(3)
_cell_length_b                   15.4972(3)
_cell_length_c                   12.2246(3)
_cell_measurement_reflns_used    8576
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.23
_cell_volume                     2133.47(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
;
ORTEP-3 (Farrugia, 1997) 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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19265
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.840
_exptl_absorpt_correction_T_max  0.5078
_exptl_absorpt_correction_T_min  0.3327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4927
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0243P)^2^+4.2587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                4237
_reflns_number_total             4927
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6614.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data item value by replacing
 the '<\i>' tag with '</i>' tag.

 Antanas Vaitkus,
 2018-10-11
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233832
_cod_database_fobs_code          2233832