data_2012856
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i109
_journal_page_last  i110
_publ_section_title
;
Synthesis and structure of heptairon tetrakis(hydrogenphosphate) bis(phosphate)
;
loop_
_publ_author_name
  'Zhou, Bei-Chuan'
  'Yao, You-Wei'
  'Wang, Ru-Ji'
_chemical_formula_sum  'H4 Fe7 O24 P6'
_chemical_formula_structural  'Fe7 (P O4)2 (H P O4)4'
_chemical_formula_weight  964.80
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.528(3)
_cell_length_b  7.956(4)
_cell_length_c  9.501(4)
_cell_angle_alpha  104.03(4)
_cell_angle_beta  109.17(2)
_cell_angle_gamma  101.66(3)
_cell_volume  430.3(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.723
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Fe1 0.0000 0.0000 0.0000 0.0134(3) Uani d S 1 . . Fe
  Fe2 0.38733(15) 0.45498(11) 0.11196(10) 0.0120(2) Uani d . 1 . . Fe
  Fe3 -0.27718(15) 0.18673(11) -0.28076(11) 0.0138(2) Uani d . 1 . . Fe
  Fe4 -0.04910(15) 0.28480(12) -0.51589(11) 0.0145(2) Uani d . 1 . . Fe
  P1 0.2285(3) 0.1448(2) -0.22284(18) 0.0103(3) Uani d . 1 . . P
  P2 0.0853(3) 0.5817(2) -0.17233(18) 0.0107(3) Uani d . 1 . . P
  P3 -0.5879(3) 0.2307(2) -0.62669(19) 0.0125(3) Uani d . 1 . . P
  O1 0.0196(7) 0.1730(6) -0.3368(5) 0.0134(9) Uani d . 1 . . O
  O2 0.2267(7) 0.1886(5) -0.0558(5) 0.0129(8) Uani d . 1 . . O
  O3 0.5509(7) 0.7509(6) 0.2279(5) 0.0128(8) Uani d . 1 . . O
  O4 -0.2098(8) 0.0608(6) -0.7238(5) 0.0169(9) Uani d . 1 . . O
  H4A -0.1630 0.0984 -0.7876 0.020 Uiso d R 1 . . H
  O5 0.3000(7) 0.5378(6) -0.0860(5) 0.0136(9) Uani d . 1 . . O
  O6 0.0557(8) 0.5458(6) -0.3451(5) 0.0153(9) Uani d . 1 . . O
  O7 0.1098(8) -0.2181(6) -0.0941(6) 0.0196(10) Uani d . 1 . . O
  O8 0.1257(7) 0.5392(6) 0.1668(5) 0.0143(9) Uani d . 1 . . O
  O9 -0.3767(8) 0.2100(6) -0.5082(5) 0.0173(9) Uani d . 1 . . O
  O10 0.4774(8) 0.3805(6) 0.3099(6) 0.0233(10) Uani d . 1 . . O
  O11 0.2701(8) 0.2904(7) -0.5300(6) 0.0234(10) Uani d . 1 . . O
  H11A 0.3285 0.2570 -0.4515 0.028 Uiso d R 1 . . H
  O12 -0.2687(7) -0.0514(6) -0.2394(5) 0.0151(9) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Fe1 0.0128(6) 0.0119(6) 0.0149(6) 0.0031(5) 0.0053(5) 0.0042(5)
  Fe2 0.0128(4) 0.0119(4) 0.0110(4) 0.0043(3) 0.0046(3) 0.0032(3)
  Fe3 0.0141(4) 0.0107(4) 0.0174(5) 0.0043(3) 0.0071(4) 0.0046(3)
  Fe4 0.0150(4) 0.0137(4) 0.0129(4) 0.0031(3) 0.0037(4) 0.0050(3)
  P1 0.0094(7) 0.0100(7) 0.0103(7) 0.0023(5) 0.0037(6) 0.0024(5)
  P2 0.0104(7) 0.0108(7) 0.0121(7) 0.0038(5) 0.0053(6) 0.0043(6)
  P3 0.0101(7) 0.0121(7) 0.0118(7) 0.0027(5) 0.0016(6) 0.0024(6)
  O1 0.011(2) 0.016(2) 0.013(2) 0.0029(16) 0.0041(17) 0.0055(17)
  O2 0.012(2) 0.0114(19) 0.016(2) -0.0001(15) 0.0089(17) 0.0026(16)
  O3 0.010(2) 0.015(2) 0.013(2) 0.0037(16) 0.0048(17) 0.0041(16)
  O4 0.019(2) 0.014(2) 0.018(2) 0.0048(17) 0.0089(19) 0.0040(18)
  O5 0.015(2) 0.0128(19) 0.011(2) 0.0031(16) 0.0032(17) 0.0033(16)
  O6 0.019(2) 0.015(2) 0.014(2) 0.0064(17) 0.0061(18) 0.0074(17)
  O7 0.020(2) 0.012(2) 0.026(3) 0.0043(17) 0.011(2) 0.0016(18)
  O8 0.012(2) 0.014(2) 0.015(2) 0.0020(16) 0.0054(17) 0.0037(17)
  O9 0.016(2) 0.024(2) 0.011(2) 0.0095(18) 0.0035(18) 0.0039(18)
  O10 0.020(2) 0.022(2) 0.025(3) 0.0034(19) 0.002(2) 0.014(2)
  O11 0.019(2) 0.032(3) 0.017(2) 0.013(2) 0.004(2) 0.005(2)
  O12 0.016(2) 0.014(2) 0.011(2) 0.0027(17) 0.0020(17) 0.0035(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Fe1 O7 . 2.121(5) yes
  Fe1 O2 . 2.174(4) yes
  Fe1 O12 . 2.248(4) yes
  Fe2 O10 . 2.047(5) yes
  Fe2 O5 . 2.085(4) yes
  Fe2 O2 . 2.121(4) yes
  Fe2 O8 . 2.125(4) yes
  Fe2 O5 2_665 2.126(5) yes
  Fe2 O3 . 2.202(4) yes
  Fe3 O12 . 2.033(4) yes
  Fe3 O8 2_565 2.046(4) yes
  Fe3 O9 . 2.108(5) yes
  Fe3 O3 2_565 2.126(4) yes
  Fe3 O1 . 2.187(4) yes
  Fe4 O1 . 2.069(4) yes
  Fe4 O4 . 2.087(5) yes
  Fe4 O6 2_564 2.100(4) yes
  Fe4 O6 . 2.115(5) yes
  Fe4 O11 . 2.124(5) yes
  Fe4 O9 . 2.132(5) yes
  P1 O3 2_665 1.532(4) no
  P1 O1 . 1.534(4) no
  P1 O2 . 1.545(4) no
  P1 O4 2_554 1.557(4) no
  P2 O5 . 1.530(4) no
  P2 O6 . 1.535(5) no
  P2 O7 1_565 1.536(5) no
  P2 O8 2_565 1.537(4) no
  P3 O10 1_454 1.509(5) no
  P3 O12 2_454 1.526(4) no
  P3 O9 . 1.536(5) no
  P3 O11 1_455 1.567(5) no
  O3 P1 2_665 1.532(4) no
  O3 Fe3 2_565 2.126(4) no
  O4 P1 2_554 1.557(4) no
  O5 Fe2 2_665 2.126(5) no
  O6 Fe4 2_564 2.100(4) no
  O7 P2 1_545 1.536(5) no
  O8 P2 2_565 1.537(4) no
  O8 Fe3 2_565 2.046(4) no
  O10 P3 1_656 1.509(5) no
  O11 P3 1_655 1.567(5) no
  O12 P3 2_454 1.526(4) no