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_1566327
_publ_section_title
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 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            'H20 K5 N O45 Se6 U4'
_chemical_formula_weight         2375.55
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.446(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.290(4)
_cell_length_b                   10.3800(18)
_cell_length_c                   21.436(4)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      35.66
_cell_measurement_theta_min      2.49
_cell_volume                     4390.9(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33030
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    20.278
_exptl_absorpt_correction_T_max  0.4275
_exptl_absorpt_correction_T_min  0.1587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2007'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    3.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.952
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         7944
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0334P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                6405
_reflns_number_total             7944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jgeosci.165_gurzhiy_Comp2_last.cif
_cod_data_source_block           1m_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        4391.0(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1566327