Aquadioxidobis(pentane-2,4-dionato)uranium(VI) pyrazine solvate
Kawasaki, Takeshi; Kitazawa, Takafumi; Acta Crystallographica Section E 64 (2008) m673–m674; doi:10.1107/S1600536808009021

data_2218150
_publ_section_title
;
 Aquadioxidobis(pentane-2,4-dionato)uranium(VI) pyrazine solvate
;
_journal_coeditor_code           HK2447
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m673
_journal_page_last               m674
_journal_paper_doi               10.1107/S1600536808009021
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[U (C5 H7 O2)2 O2 (H2 O)], C4 H4 N2'
_chemical_formula_moiety         'C10 H16 O7 U, C4 H4 N2'
_chemical_formula_sum            'C14 H20 N2 O7 U'
_chemical_formula_weight         566.35
_chemical_name_systematic
;
Aquadioxidobis(pentane-2,4-dionato)uranium(VI) pyrazine solvate
;
_space_group_IT_number           2
_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                88.162(7)
_cell_angle_beta                 82.111(6)
_cell_angle_gamma                86.130(6)
_cell_formula_units_Z            2
_cell_length_a                   8.186(3)
_cell_length_b                   8.398(3)
_cell_length_c                   13.663(4)
_cell_measurement_reflns_used    2961
_cell_measurement_temperature    299
_cell_measurement_theta_max      28.1905
_cell_measurement_theta_min      2.4315
_cell_volume                     928.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and CrystalMaker (CrystalMaker, 2007)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker 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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6928
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    8.780
_exptl_absorpt_correction_T_max  0.5899
_exptl_absorpt_correction_T_min  0.2358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4526
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0402P)^2^+0.5065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                3841
_reflns_number_total             4526
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2447.cif
_cod_data_source_block           I
_cod_database_code               2218150
_cod_database_fobs_code          2218150