Sodium pentafluorouranate(IV) monohydrate, Na[UF~5~]·H~2~O
Andreas Fischer; Zoltán Szabó; Acta Crystallographica Section E 60 (2004) i45–i46; doi:10.1107/S1600536804003241

data_2203357
_publ_section_title
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 Sodium pentafluorouranate(IV) monohydrate, Na[UF~5~]&#x00B7;H~2~O
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i45
_journal_page_last               i46
_journal_paper_doi               10.1107/S1600536804003241
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Na [U F5], H2 O'
_chemical_formula_moiety         'H2 F5 Na O U'
_chemical_formula_structural     'Na (U F5), H2 O'
_chemical_formula_sum            'F5 H2 Na O U'
_chemical_formula_weight         374.025
_chemical_name_systematic
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Sodium pentafluorouranate(IV) monohydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.9928(6)
_cell_length_b                   8.7617(4)
_cell_length_c                   15.0426(10)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    299
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      4.0
_cell_volume                     921.64(11)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       KappaCCD
_computing_data_reduction
;
EvalCCD (Duisenberg et al., 2003)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13694
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         4.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    35.331
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.023
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(HABITUS; Herrendorf & B\"arnighausen, 1997)
;
_exptl_crystal_colour            'Emerald green'
_exptl_crystal_density_diffrn    5.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.006
_refine_diff_density_max         4.045
_refine_diff_density_min         -1.752
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0229
_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^)+17.16P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                1175
_reflns_number_total             1341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6010.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'H2 F5 Na O U'
_cod_database_code               2203357
_cod_database_fobs_code          2203357