Bis(ammonium) fluorophosphate at room temperature
Krupková, Radmila; Fábry, Jan; Císařová, Ivana; Vaněk, Přemysl; Acta Crystallographica Section C 58 (2002) i66–i68; doi:10.1107/S010827010200553X

data_2012693
_publ_section_title
;
 Bis(ammonium) fluorophosphate at room temperature
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i66
_journal_page_last               i68
_journal_paper_doi               10.1107/S010827010200553X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(N H4)2 (F O3 P)'
_chemical_formula_moiety         '(N H4)2 (F P O3)'
_chemical_formula_structural     '(N H4)2 (F P O3)'
_chemical_formula_sum            'F H8 N2 O3 P'
_chemical_formula_weight         134
_chemical_name_systematic
;
bis(ammonium) fluorophosphate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9481(2)
_cell_length_b                   11.3472(3)
_cell_length_c                   6.0425(3)
_cell_measurement_pressure       10000
_cell_measurement_reflns_used    4119
_cell_measurement_temperature    292.0(10)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     544.97(3)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  JANA2000
_computing_structure_refinement  'JANA2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      291
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6096
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.000138(19)
_refine_ls_extinction_method
'Becker & Coppens (1974) type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_obs   1.79
_refine_ls_goodness_of_fit_ref   1.76
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1211
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.023
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^F+0.0001F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.031
_refine_ls_wR_factor_ref         0.031
_reflns_number_gt                1173
_reflns_number_total             1211
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            br1363.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'H8 F N2 O3 P'
_cod_database_code               2012693
_cod_database_fobs_code          2012693