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_4333329
_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_formula_moiety         'K+, (UO2)2+, (SO4)2-, (OH)-, (H2O)'
_chemical_formula_sum            'H3 K O8 S U'
_chemical_formula_weight         440.17
_chemical_name_systematic
;
  Potassium uranyl sulfate hydroxide hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.6780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0521(4)
_cell_length_b                   7.9354(4)
_cell_length_c                   11.3177(6)
_cell_measurement_temperature    293(2)
_cell_volume                     689.01(6)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker PLATFORM with a SMART CCD detector'
_diffrn_measurement_method       \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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13557
_diffrn_reflns_theta_full        34.46
_diffrn_reflns_theta_max         34.46
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    24.466
_exptl_absorpt_correction_T_max  0.07
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.980
_refine_diff_density_min         -2.565
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2856
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+4.9460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                2721
_reflns_number_total             2856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700691ksup2.cif
_cod_data_source_block           tf
_cod_depositor_comments
'Adding full bibliography for 4333328--4333329.cif.'
_cod_original_sg_symbol_H-M      'P 1 2(1)/c 1'
_cod_original_formula_sum        'H3 K1 O8 S1 U1'
_cod_database_code               4333329