Poly[[[diaquadioxouranium(VI)]-μ~3~-nitriliotriacetato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>''] trihydrate]
Grigoriev, Mikhail S.; Den Auwer, Christophe; Meyer, Daniel; Moisy, Philippe; Acta Crystallographica Section C 62 (2006) m163–m165; doi:10.1107/S0108270106006949

data_2015235
_publ_section_title
;Poly[[[diaquadioxouranium(VI)]-\m~3~-nitriliotriacetato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'']
 trihydrate]
;
_journal_coeditor_code           FA3002
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m163
_journal_page_last               m165
_journal_paper_doi               10.1107/S0108270106006949
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[U (C6 H7 O6) O2 (H2 O)2], 3H2 O'
_chemical_formula_moiety         'C6 H11 N O10 U, 3H2 O'
_chemical_formula_sum            'C6 H17 N O13 U'
_chemical_formula_weight         549.24
_chemical_name_systematic
;
Poly[[[diaquadioxouranium(VI)]-\m~3~-nitriliotriacetato-\k^3^O:O':O'']
trihydrate]
;
_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                 95.0178(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8858(3)
_cell_length_b                   9.9530(2)
_cell_length_c                   13.3275(3)
_cell_measurement_reflns_used    16104
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.53
_cell_volume                     1438.45(6)
_computing_cell_refinement       'HKL Package (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL Package'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Nonius KappaCCD 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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16104
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.352
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.023
_refine_diff_density_min         -1.711
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3240
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                2599
_reflns_number_total             3240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015235