An organouranium coordination polymer containing infinite metal oxide chains
Roberto Centore; Gaetano De Tommaso; Mauro Iuliano; Angela Tuzi; Acta Crystallographica Section C 63 (2007) m253–m255; doi:10.1107/S0108270107019798

data_2016002
_publ_section_title
;
 An organouranium coordination polymer containing infinite metal oxide
 chains
;
_journal_coeditor_code           LN3054
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m253
_journal_page_last               m255
_journal_paper_doi               10.1107/S0108270107019798
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[U (C7 H6 N1 O3)2 O2], 2H2 O'
_chemical_formula_moiety         'C14 H12 N2 O8 U, 2(H2 O)'
_chemical_formula_sum            'C14 H16 N2 O10 U'
_chemical_formula_weight         610.32
_chemical_name_common
;
bis(2-hydroxybenzohydroxamato)dioxouranium(VI) bihydrate
;
_chemical_name_systematic
;
catena-poly[[[dioxouranium(VI)]-bis(\m-2-hydroxybenzohydroxamato)] dihydrate]
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.649(3)
_cell_length_b                   16.258(5)
_cell_length_c                   8.756(3)
_cell_measurement_reflns_used    82
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.085
_cell_measurement_theta_min      3.149
_cell_volume                     1800.6(9)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)
;
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material
;
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k goniostat'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.1393
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11824
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.071
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker--Nonius, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.838
_refine_diff_density_min         -1.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+0.355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                1122
_reflns_number_total             2062
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3054.cif
_cod_data_source_block           I
_cod_database_code               2016002
_cod_database_fobs_code          2016002