A novel uranium-containing coordination polymer: poly[[aqua(benzene-1,3,5-tricarboxylato)dioxouranium(VI)] monohydrate]
Borkowski, Lauren A.; Cahill, Christopher L.; Acta Crystallographica Section E 60 (2004) m198–m200; doi:10.1107/S1600536804000765

data_2203187
_publ_section_title
;
 A novel uranium-containing coordination polymer:
 poly[[aqua(benzene-1,3,5-tricarboxylato)dioxouranium(VI)] monohydrate]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m198
_journal_page_last               m200
_journal_paper_doi               10.1107/S1600536804000765
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[U O2 (C9 H4 O6) (H2 O)] , H2 O'
_chemical_formula_moiety         'C9 H6 O9 U , H2 O'
_chemical_formula_sum            'C9 H8 O10 U'
_chemical_formula_weight         514.18
_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
_cell_angle_alpha                70.507(5)
_cell_angle_beta                 75.840(5)
_cell_angle_gamma                87.002(5)
_cell_formula_units_Z            2
_cell_length_a                   7.8342(6)
_cell_length_b                   8.3781(7)
_cell_length_c                   10.6208(9)
_cell_measurement_reflns_used    1478
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      2.58
_cell_volume                     636.85(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 2003)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4649
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    12.792
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       blade
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.685
_refine_diff_density_min         -2.010
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2589
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0071P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                2237
_reflns_number_total             2589
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6076.cif
_cod_data_source_block           I
_cod_database_code               2203187
_cod_database_fobs_code          2203187