Lithium Hexafluoroarsenate Monohydrate, LiAsF~6~.H~2~O
Loss, Sandra; Röhr, Caroline; Acta Crystallographica Section C 54 (1998) 567–569; doi:10.1107/S0108270197015497

data_2007238
_publ_section_title
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 Lithium Hexafluoroarsenate Monohydrate, LiAsF~6~.H~2~O
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              567
_journal_page_last               569
_journal_paper_doi               10.1107/S0108270197015497
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         LiAsF~6~.H~2~O
_chemical_formula_sum            'As F6 H2 Li O'
_chemical_formula_weight         213.88
_chemical_name_systematic
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                                  lithium hexafluoro arsenate monohydrate
;
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4845(9)
_cell_length_b                   10.4936(10)
_cell_length_c                   6.2217(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.2
_cell_measurement_theta_min      13.2
_cell_volume                     488.65(8)
_computing_cell_refinement       'Fa. Enraf-Nonius???'
_computing_data_collection       'Fa. Enraf-Nonius???'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics
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ORTEP (Johnson, 1968), DRAWXTL (Finger & Kroeker, 1997)
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_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    ???
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            593
_diffrn_reflns_theta_max         34.92
_diffrn_reflns_theta_min         3.81
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  720
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.011
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   '(DATCOR; Reibenspies, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.907
_exptl_crystal_description       ellipsoid
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.751
_refine_ls_extinction_coef       0.0153(15)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_obs          .0210
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.0132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0558
_refine_ls_wR_factor_obs         .0507
_reflns_number_observed          465
_reflns_number_total             593
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            jz1259.cif
_cod_data_source_block           LiAsF~6~H~2~O
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.0132P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.0132P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'H2 As F6 Li O'
_cod_database_code               2007238