Structure determination and infrared spectroscopy of K(UO2)(SO4)(OH)(H2O) and K(UO2)(SO4)(OH).
Forbes, Tori Z.; Goss, Valerie; Jain, Meha; Burns, Peter C.; Inorganic chemistry 46 (2007) 7163–7168; doi:10.1021/ic700691k

data_4333328
_publ_section_title
;
 Structure determination and infrared spectroscopy of K(UO2)(SO4)(OH)(H2O)
 and K(UO2)(SO4)(OH).
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7163
_journal_page_last               7168
_journal_paper_doi               10.1021/ic700691k
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'hydrothermal synthesis'
_chemical_formula_moiety         'K+, (UO2)2+, (SO4)2-, (OH)-'
_chemical_formula_sum            'H K O7 S U'
_chemical_formula_weight         422.2
_chemical_name_systematic        'Potassium uranyl sulfate hydroxide'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.4451(2)
_cell_length_b                   10.8058(4)
_cell_length_c                   13.5406(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1235.66(7)
_computing_cell_refinement       'SMART-NT v5.0'
_computing_data_collection       'SMART-NT v5.0'
_computing_data_reduction        'SMART-NT v5.0'
_computing_molecular_graphics    'CrystalMaker v 1.3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker PLATFORM with a SMART CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23537
_diffrn_reflns_theta_full        34.50
_diffrn_reflns_theta_max         34.50
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker X-ray Diffractometer'
_exptl_absorpt_coefficient_mu    27.263
_exptl_absorpt_correction_T_max  0.0978
_exptl_absorpt_correction_T_min  0.0433
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.395
_refine_diff_density_min         -2.165
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.00147(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0107P)^2^+4.5125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                2369
_reflns_number_total             2616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700691ksup1.cif
_cod_data_source_block           pbca
_cod_depositor_comments
'Adding full bibliography for 4333328--4333329.cif.'
_cod_original_formula_sum        'H1 K1 O7 S01 U1'
_cod_database_code               4333328