Bis(methanol-κ<i>O</i>)dioxido[3,3'-(1<i>H</i>-1,2,4-triazole-3,5-diyl)diphenolato-κ^3^<i>O</i>,<i>N</i>^4^,<i>O</i>']uranium(VI) methanol monosolvate
Raspertova, Ilona; Doroschuk, Roman; Khomenko, Dmytro; Lampeka, Rostislav; Acta Crystallographica Section C 68 (2012) m61–m63; doi:10.1107/S0108270112003034

data_2018406
_publ_section_title
;
 Bis(methanol-\k<i>O</i>)dioxido[3,3'-(1<i>H</i>-1,2,4-triazole-3,5-diyl)diphenolato-\k^3^<i>O</i>,<i>N</i>^4^,<i>O</i>']uranium(VI)
 methanol monosolvate
;
_journal_coeditor_code           BI3033
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m61
_journal_page_last               m63
_journal_paper_doi               10.1107/S0108270112003034
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[U (C14 H9 N3 O2) O2 (C H4 O)2] , C H4 O'
_chemical_formula_moiety         'C16 H17 N3 O6 U, C H4 O'
_chemical_formula_sum            'C17 H21 N3 O7 U'
_chemical_formula_weight         617.40
_chemical_name_systematic
;
Bis(methanol-\k<i>O</i>)dioxido[3,3'-(1<i>H</i>-1,2,4-triazole-3,5-
diyl)diphenolato-\k^3^<i>O</i>,<i>N</i>^4^,<i>O</i>']uranium(VI) methanol
monosolvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.0737(11)
_cell_length_b                   18.0705(17)
_cell_length_c                   20.1156(19)
_cell_measurement_reflns_used    4339
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.38
_cell_volume                     4025.3(7)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12248
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    8.108
_exptl_absorpt_correction_T_max  0.4429
_exptl_absorpt_correction_T_min  0.1213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.958
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4019
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0253P)^2^+5.8464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                3126
_reflns_number_total             4019
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3033.cif
_cod_data_source_block           I
_cod_database_code               2018406
_cod_database_fobs_code          2018406