Dimensional Evolution in Hydrated K±bearing Uranyl Sulfates: From 2D-sheet to 3D-framework
Kornyakov, Ilya V.; Tyumentseva, Olga S.; Gurzhiy, Vladislav V.; Krivovichev, Sergey V.; CrystEngComm  (2020) –; doi:10.1039/D0CE00673D

data_7240661
_publ_section_title
;
 Dimensional Evolution in Hydrated K+-bearing Uranyl Sulfates: From
 2D-sheet to 3D-framework
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00673D
_journal_year                    2020
_chemical_formula_moiety         'H4 K2 O18 S3 U2'
_chemical_formula_sum            'H4 K2 O18 S3 U2'
_chemical_formula_weight         942.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-13 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.921(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.229(6)
_cell_length_b                   14.862(10)
_cell_length_c                   13.319(10)
_cell_measurement_reflns_used    3105
_cell_measurement_temperature    100(3)
_cell_measurement_theta_max      35.59
_cell_measurement_theta_min      2.74
_cell_volume                     1627(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(3)
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9109
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.055
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.871
_exptl_absorpt_correction_T_max  0.362
_exptl_absorpt_correction_T_min  0.201
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.848
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3728
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0174P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3092
_reflns_number_total             3728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00673d2.cif
_cod_data_source_block           Compound_7
_cod_original_cell_volume        1626.8(19)
_cod_database_code               7240661
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.818
_shelx_estimated_absorpt_t_min   0.323
_olex2_refinement_description
;
1. Restrained distances
 O18W-H18B = O18W-H18A
 0.98 with sigma of 0.02
 H18B-H18A
 1.45 with sigma of 0.02
 H18A-H18B
 1.5 with sigma of 0.02
 O17W-H17A = O17W-H17B
 0.98 with sigma of 0.02
 H17A-H17B
 1.5 with sigma of 0.02
;
_shelx_res_checksum              26883
_shelx_hkl_checksum              25287
_olex2_submission_special_instructions 'No special instructions were received'