Evolution of Chernobyl Corium in Water: Formation of Secondary Uranyl Phases
Gurzhiy, Vladislav V.; Burakov, Boris E.; Zubekhina, Bella Yu.; Kasatkin, Anatoly V.; Materials 16 (2023) 4533–; doi:10.3390/ma16134533

data_1569469
_publ_section_title
;
 Evolution of Chernobyl Corium in Water: Formation of Secondary Uranyl
 Phases
;
_journal_issue                   13
_journal_name_full               Materials
_journal_page_first              4533
_journal_paper_doi               10.3390/ma16134533
_journal_volume                  16
_journal_year                    2023
_chemical_formula_moiety         'Ca2 H12 Mn0.025 O22 P2 U3, H2 O'
_chemical_formula_sum            'Ca2 H14 Mn0.03 O23 P2 U3'
_chemical_formula_weight         1239.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2023-04-08
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4042(3)
_cell_length_b                   16.0025(3)
_cell_length_c                   13.5595(2)
_cell_measurement_reflns_used    16721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.7930
_cell_measurement_theta_min      3.4580
_cell_volume                     3776.47(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -76.00 -34.00   0.50  100.00    --  -17.59 167.00 139.00   84
  2  \w    -54.00  35.00   0.50  100.00    --   17.59 -63.00 -19.00  178
  3  \w    -76.00 -46.00   0.50  100.00    --  -17.59-178.00 -90.00   60
  4  \w    -20.00  46.00   0.50  100.00    --   17.59 -99.00 -60.00  132
  5  \w     37.00  89.00   0.50  100.00    --   17.59  19.00 150.00  104
  6  \w    -47.00  18.00   0.50  100.00    --   17.59 -19.00   0.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0282553000
_diffrn_orient_matrix_UB_12      0.0314599000
_diffrn_orient_matrix_UB_13      0.0196202000
_diffrn_orient_matrix_UB_21      0.0334288000
_diffrn_orient_matrix_UB_22      0.0187775000
_diffrn_orient_matrix_UB_23      0.0224062000
_diffrn_orient_matrix_UB_31      0.0069981000
_diffrn_orient_matrix_UB_32      0.0373330000
_diffrn_orient_matrix_UB_33      -0.0278218000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40125
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         3.225
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    26.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    4.361
_exptl_crystal_description       needle
_exptl_crystal_F_000             4357
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.001
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+13.5319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0360
_refine_ls_wR_factor_ref         0.0373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4834
_reflns_number_total             5503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Phu_last.cif
_cod_data_source_block           Phu_chern_yellow_needle_auto_new3
_cod_database_code               1569469
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Ca1-H22B
 2.9 with sigma of 0.02
 H23B-O2_$5
 2 with sigma of 0.02
 O23-H23A = O23-H23B
 0.9 with sigma of 0.02
 O22-H23A
 2 with sigma of 0.02
 O20-H20B = O20-H20A
 0.9 with sigma of 0.02
 H20A-O8_$6
 2.18 with sigma of 0.02
 H21A-O4_$2
 2 with sigma of 0.02
 H20B-O22_$6
 2.1 with sigma of 0.02
 H21B-O7_$3
 2 with sigma of 0.02
 O21-H21B = O21-H21A
 0.9 with sigma of 0.02
 Ca1-H17B = Ca1-H17A
 2.9 with sigma of 0.02
 O17-H17B = O17-H17A
 0.9 with sigma of 0.02
 H22A-O14_$4
 2.1 with sigma of 0.02
 H22B-O5_$1
 2.1 with sigma of 0.02
 O16-H16B = O16-H16A
 0.9 with sigma of 0.02
 Ca2-H16B
 2.81 with sigma of 0.02
3.a Rotating group:
 O16(H16A,H16B)
;
_shelx_res_checksum              23739
_shelx_hkl_checksum              71149
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.746
_oxdiff_exptl_absorpt_empirical_full_min 0.799