Expanding pentafluorouranates: hydrothermal synthesis and characterization of β-NaUF5 and β-NaUF5·H2O
Chemey, Alexander T.; Sperling, Joseph M.; Albrecht-Schmitt, Thomas E.; RSC Advances 8 (2018) 28642–; doi:10.1039/C8RA05780J

data_7231366
_publ_section_title
;
 Expanding pentafluorouranates: hydrothermal synthesis and
 characterization of \b-NaUF5 and \b-NaUF5&#x00B7;H2O
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              28642
_journal_paper_doi               10.1039/C8RA05780J
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'Na, U F5, H2 O'
_chemical_formula_sum            'F5 H2 Na O U'
_chemical_formula_weight         374.04
_chemical_name_common
;
beta-sodium uranium(IV) pentafluoride hydrate
;
_chemical_name_systematic
;
beta-sodium pentafluorouranate monohydrate
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-07-05 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.678(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.957(3)
_cell_length_b                   7.027(2)
_cell_length_c                   8.792(3)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.022
_cell_measurement_theta_min      2.702
_cell_volume                     465.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics
;
<i>SHELXP2014</i> (Sheldrick, 2015) and
<i>VESTA</i> (Momma and Izumi, 2011)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '0.5\% wide /w exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6697
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.022
_diffrn_reflns_theta_min         2.702
_diffrn_source                   'I\ms microfocused'
_exptl_absorpt_coefficient_mu    34.961
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2015)'
_exptl_crystal_colour            'emerald green'
_exptl_crystal_density_diffrn    5.335
_exptl_crystal_description       'thin tetragonal plates'
_exptl_crystal_F_000             632
_exptl_crystal_recrystallization_method 'Hydrothermal synthesis'
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   nm
_exptl_transmission_factor_min   nm
_refine_diff_density_max         2.840
_refine_diff_density_min         -2.472
_refine_diff_density_rms         0.550
_refine_ls_extinction_coef       0.0066(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     7
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_refine_ls_R_factor_gt           0.0360
_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^)+(0.0764P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                996
_reflns_number_total             1118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra05780j2.cif
_cod_data_source_block           aaa
_cod_database_code               7231366
_shelx_estimated_absorpt_t_min   0.274
_shelx_estimated_absorpt_t_max   0.541
_shelxl_version_number           2014-3
_shelx_res_checksum              46388