Dioxidobis(pentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')(pyridine-4-carbaldehyde oxime-κ<i>N</i>^1^)uranium(VI)
Kawasaki, Takeshi; Kitazawa, Takafumi; Acta Crystallographica Section E 64 (2008) m788–; doi:10.1107/S1600536808012889

data_2218449
_publ_section_title
;Dioxidobis(pentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')(pyridine-4-carbaldehyde
 oxime-\k<i>N</i>^1^)uranium(VI)
;
_journal_coeditor_code           IM2063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m788
_journal_paper_doi               10.1107/S1600536808012889
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[U (C5 H7 O2)2 O2 (C6 H6 N2 O)]'
_chemical_formula_moiety         'C16 H20 N2 O7 U'
_chemical_formula_sum            'C16 H20 N2 O7 U'
_chemical_formula_weight         590.37
_chemical_name_systematic
;
Dioxidobis(pentane-2,4-dionato-\k^2^O,O')(pyridine-4-carbaldehyde
oxime-\kN^1^)uranium(VI)
;
_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                71.0160(10)
_cell_angle_beta                 75.660(2)
_cell_angle_gamma                80.137(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1969(6)
_cell_length_b                   11.2632(9)
_cell_length_c                   11.7448(9)
_cell_measurement_reflns_used    5400
_cell_measurement_temperature    291
_cell_measurement_theta_max      28.2765
_cell_measurement_theta_min      2.2515
_cell_volume                     988.51(13)
_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      291
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7404
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    8.247
_exptl_absorpt_correction_T_max  0.3709
_exptl_absorpt_correction_T_min  0.2893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.711
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.018P)^2^+0.4544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                4538
_reflns_number_total             4832
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2063.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2218449
_cod_database_fobs_code          2218449