The role of potassium atoms in the formation of uranyl selenates: the crystal structure and synthesis of two novel compounds
Vladislav V. Gurzhiy; Olga V. Tyumentseva; Ilya V. Kornyakov; Sergey V. Krivovichev; Ivan G. Tananaev; Journal of GeoSciences 59 (2014) 123–133; doi:10.3190/jgeosci.165

data_1566326
_publ_section_title
;
 The role of potassium atoms in the formation of uranyl selenates: the
 crystal structure and synthesis of two novel compounds
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              123
_journal_page_last               133
_journal_paper_doi               10.3190/jgeosci.165
_journal_volume                  59
_journal_year                    2014
_chemical_formula_sum            'K1.5 O21 Se3 U2'
_chemical_formula_weight         1107.59
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.187(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.001(3)
_cell_length_b                   13.613(3)
_cell_length_c                   13.753(3)
_cell_measurement_reflns_used    8236
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      35.92
_cell_measurement_theta_min      2.17
_cell_volume                     2122.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28491
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    20.770
_exptl_absorpt_correction_T_max  0.5783
_exptl_absorpt_correction_T_min  0.2121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2007'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    3.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.717
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         6432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                4865
_reflns_number_total             6432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jgeosci.165_gurzhiy_Comp1_last.cif
_cod_data_source_block           7f2_1_0m
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_original_formula_sum        'K1.50 O21 Se3 U2'
_cod_database_code               1566326