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_7231365
_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, UF5'
_chemical_formula_sum            'F5 Na U'
_chemical_formula_weight         1068.06
_chemical_name_common
;
beta-sodium uranium(IV) pentafluoride
;
_chemical_name_systematic
;
beta-sodium pentafluorouranate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_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                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   10.0029(12)
_cell_length_b                   10.0029(12)
_cell_length_c                   13.0457(16)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.841
_cell_measurement_theta_min      2.351
_cell_volume                     1130.4(2)
_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      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16447
_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         27.841
_diffrn_reflns_theta_min         2.351
_diffrn_source                   'I\ms microfocused'
_exptl_absorpt_coefficient_mu    43.176
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.4580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2015)'
_exptl_crystal_colour            'emerald green'
_exptl_crystal_density_diffrn    6.276
_exptl_crystal_description       'blocky green hexagon'
_exptl_crystal_F_000             1776
_exptl_crystal_recrystallization_method 'Hydrothermal synthesis'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       0.00063(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.353
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.353
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0023P)^2^+17.4221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                883
_reflns_number_total             910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra05780j2.cif
_cod_data_source_block           acif
_cod_original_cell_volume        1130.4(3)
_cod_database_code               7231365
_shelx_estimated_absorpt_t_min   0.152
_shelx_estimated_absorpt_t_max   0.221
_shelxl_version_number           2014-3
_shelx_res_checksum              10796