Ammonium sodium fluorotrioxophosphate monohydrate
Fábry, Jan; Dušek, Michal; Krupková, Radmila; Acta Crystallographica Section E 63 (2007) i92–i94; doi:10.1107/S1600536807008859

data_2212471
_publ_section_title
;
 Ammonium sodium fluorotrioxophosphate monohydrate
;
_journal_coeditor_code           BR2031
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i92
_journal_page_last               i94
_journal_paper_doi               10.1107/S1600536807008859
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(N H4) Na (P O3 F), H2 O'
_chemical_formula_moiety         'F O3 P, H4 N, H2 O, Na'
_chemical_formula_sum            'F H6 N Na O4 P'
_chemical_formula_weight         157
_chemical_name_systematic
;
ammonium sodium trioxofluorophosphate monohydrate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.737(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0515(6)
_cell_length_b                   9.0167(8)
_cell_length_c                   4.9402(7)
_cell_measurement_reflns_used    2955
_cell_measurement_temperature    299
_cell_measurement_theta_max      39.3778
_cell_measurement_theta_min      3.3584
_cell_volume                     269.54(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  JANA2006
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1997)'
_diffrn_ambient_temperature      299
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction <b>Model?</b> CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3209
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by the
program CrysAlis RED (2007).
The same program was used for indexing of the
crystal shape, its refinement and absorption correction.
;
_diffrn_reflns_theta_full        26.59
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         4.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.9340
_exptl_crystal_description       prism
_exptl_crystal_F_000             160
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.17
_refine_ls_abs_structure_details
;
Flack (1983)
;
_refine_ls_abs_structure_Flack   '0.11(10), 553 Friedel pairs'
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    6
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1118
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.0042
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0004I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                1056
_reflns_number_total             1118
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            br2031.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P n'
_cod_original_formula_sum        'F1 H6 N1 Na1 O4 P1'
_cod_database_code               2212471
_cod_database_fobs_code          2212471