Incorporation of iodine into uranium oxyhydroxide phases.
Murphy, Gabriel L.; Kegler, Philip; Klinkenberg, Martina; Wilden, Andreas; Henkes, Maximilian; Schneider, Dimitri; Alekseev, Evgeny V.; Dalton transactions (Cambridge, England : 2003)  (2021) –; doi:10.1039/d1dt03237b

data_7708872
_publ_section_title
;
 Incorporation of iodine into uranium oxyhydroxide phases.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt03237b
_journal_year                    2021
_chemical_formula_sum            'I K O14 Rb U3'
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_space_group_name_Hall           'P 3 -2'
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_audit_update_record
;
2021-07-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                120
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_cell_length_c                   7.4646(7)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.544
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
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_diffrn_reflns_number            3315
_diffrn_reflns_point_group_measured_fraction_full 0.983
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_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    43.152
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.993
_exptl_crystal_description       plate
_exptl_crystal_F_000             497
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.6
_exptl_transmission_factor_max   0
_exptl_transmission_factor_min   0
_refine_diff_density_max         2.609
_refine_diff_density_min         -3.087
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_refine_ls_abs_structure_details
;
 Flack x determined using 268 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         755
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+2.1869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                665
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03237b2.cif
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_cod_original_cell_volume        329.61(6)
_cod_database_code               7708872
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              61230
_shelx_hkl_checksum              14065