Crystal structure of ammonium tetrairon trisphosphate(V), [NH4][Fe4(PO4)3]
Kazumasa Sugiyama; Makoto Kimiyama; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 369–; doi:

data_8103031
_publ_section_title
;
 Crystal structure of ammonium tetrairon trisphosphate(V),
 [NH4][Fe4(PO4)3]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              369
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'Fe4 O12 P3, H4 N'
_chemical_formula_sum            'Fe4 H4 N O12 P3'
_chemical_formula_weight         526.35
_chemical_name_systematic
;
 Ammonium Tetrairon Tris(phosphate(V))
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8002(6)
_cell_length_b                   16.6223(9)
_cell_length_c                   6.3008(4)
_cell_measurement_reflns_used    10021
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      3.21
_cell_volume                     1026.41(11)
_computing_cell_refinement       'PROCESS AUTO (Rigaku Corp., 1998)'
_computing_data_collection       'PROCESS AUTO (Rigaku Corp., 1998)'
_computing_data_reduction        'PROCESS AUTO (Rigaku Corp., 1998)'
_computing_molecular_graphics    'ATOMS Ver.6.2 (Dowty, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'MacKay, Wardojo and Hwu, 1996'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID image-plate'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9509
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    6.080
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NNMABS (Higashi, 1998)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    3.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.0173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                1354
_reflns_number_total             1688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710018.cff
_cod_data_source_block           k0696
_cod_original_cell_volume        1026.41(10)
_cod_original_sg_symbol_H-M      P_n_n_m
_cod_database_code               8103031