On the crystal structure and thermal decomposition of ammonium-iron(III) bis(hydrogenphosphate).
Alfonso, Belén F; Blanco, Jesús A; Fernández-Díaz, Maria Teresa; Trobajo, Camino; Khainakov, Sergei A.; García, José R; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1791–1796; doi:10.1039/b912427f

data_7024189
_publ_section_title
;
 On the crystal structure and thermal decomposition of ammonium-iron(III)
 bis(hydrogenphosphate).
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1791
_journal_page_last               1796
_journal_paper_doi               10.1039/b912427f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'D2 Fe1 O8 P2, (D4 N)'
_chemical_formula_sum            'D6 Fe N O8 P2'
_chemical_formula_weight         271.87
_chemical_name_common            'ammonium-iron(iii) bis(hydrogenphosphate)'
_chemical_name_systematic        'ammonium-iron(III) bis(hydrogenphosphate)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall
'-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)'
_symmetry_space_group_name_H-M   'I -1'
_audit_creation_date             2009-06-14T22:53
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                93.4228(13)
_cell_angle_beta                 85.5686(14)
_cell_angle_gamma                89.3939(14)
_cell_formula_units_Z            6
_cell_length_a                   9.79196(17)
_cell_length_b                   7.11846(11)
_cell_length_c                   14.17371(25)
_cell_measurement_temperature    50(2)
_cell_measurement_theta_max      148.0
_cell_measurement_theta_min      5.0
_cell_volume                     983.13(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      50(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.593613
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_theta_max         147.97
_diffrn_reflns_theta_min         10.969
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             68.4
_pd_proc_ls_prof_R_factor        0.0410
_pd_proc_ls_prof_wR_expected     0.0645
_pd_proc_ls_prof_wR_factor       0.0547
_refine_ls_goodness_of_fit_all   0.89
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.06213
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.829
_reflns_d_resolution_low         8.337
_reflns_number_total             1810
_cod_data_source_file            b912427f.txt
_cod_data_source_block           FEND450K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (128
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (138 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        983.135(28)
_cod_original_sg_symbol_Hall     '-I 1'
_cod_original_formula_sum        'D6 Fe1 N1 O8 P2'
_cod_database_code               7024189