The material described by (FeCPH3O6)4O2 crystallizes in the monoclinic P2_1 space group. The structure consists of two water atoms inside a FeCPH3O6 framework. In the FeCPH3O6 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)HO3 tetrahedra and corners with two equivalent P(1)HO3 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(7) atom. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(8) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(5), one O(11), one O(2), and one O(9) atom to form distorted PHO3 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-44°. In the second P site, P(2) is bonded to one H(6), one O(1), one O(10), and one O(12) atom to form distorted PHO3 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-44°. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one P(1) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one P(2) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Fe(1), one H(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one H(2), and one H(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. is represented by the CIF card [CIF]
data_Fe2P2H6C2O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.956
_cell_length_b   7.489
_cell_length_c   17.857
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.865
_symmetry_Int_Tables_number   1
_cell_volume   627.228
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.922  0.935  0.153  1.0
  Fe  Fe1  1  0.078  0.565  0.653  1.0
  Fe  Fe2  1  0.079  0.064  0.847  1.0
  Fe  Fe3  1  0.921  0.436  0.347  1.0
  P  P4  1  0.282  0.644  0.189  1.0
  P  P5  1  0.718  0.856  0.689  1.0
  P  P6  1  0.719  0.357  0.812  1.0
  P  P7  1  0.281  0.143  0.312  1.0
  H  H8  1  0.687  0.193  0.202  1.0
  H  H9  1  0.313  0.307  0.702  1.0
  H  H10  1  0.298  0.802  0.800  1.0
  H  H11  1  0.702  0.698  0.300  1.0
  H  H12  1  0.641  0.181  0.113  1.0
  H  H13  1  0.359  0.319  0.613  1.0
  H  H14  1  0.408  0.846  0.884  1.0
  H  H15  1  0.592  0.654  0.384  1.0
  H  H16  1  0.305  0.499  0.142  1.0
  H  H17  1  0.695  0.001  0.642  1.0
  H  H18  1  0.692  0.500  0.859  1.0
  H  H19  1  0.308  1.000  0.359  1.0
  C  C20  1  0.150  0.072  0.007  1.0
  C  C21  1  0.850  0.428  0.507  1.0
  C  C22  1  0.848  0.930  0.994  1.0
  C  C23  1  0.152  0.570  0.494  1.0
  O  O24  1  0.139  0.051  0.240  1.0
  O  O25  1  0.861  0.449  0.740  1.0
  O  O26  1  0.863  0.945  0.762  1.0
  O  O27  1  0.137  0.555  0.262  1.0
  O  O28  1  0.765  0.164  0.154  1.0
  O  O29  1  0.235  0.336  0.654  1.0
  O  O30  1  0.244  0.836  0.851  1.0
  O  O31  1  0.756  0.664  0.351  1.0
  O  O32  1  0.708  0.855  0.051  1.0
  O  O33  1  0.292  0.645  0.551  1.0
  O  O34  1  0.292  0.146  0.950  1.0
  O  O35  1  0.708  0.354  0.450  1.0
  O  O36  1  0.228  0.102  0.075  1.0
  O  O37  1  0.772  0.398  0.575  1.0
  O  O38  1  0.767  0.902  0.926  1.0
  O  O39  1  0.233  0.598  0.426  1.0
  O  O40  1  0.588  0.773  0.209  1.0
  O  O41  1  0.412  0.727  0.709  1.0
  O  O42  1  0.414  0.226  0.792  1.0
  O  O43  1  0.586  0.274  0.292  1.0
  O  O44  1  0.106  0.742  0.144  1.0
  O  O45  1  0.894  0.758  0.644  1.0
  O  O46  1  0.895  0.260  0.857  1.0
  O  O47  1  0.105  0.240  0.357  1.0
  O  O48  1  0.758  0.385  0.018  1.0
  O  O49  1  0.242  0.115  0.518  1.0
[/CIF]
.
The material described by (FeCPH3O6)4O2 crystallizes in the monoclinic P2_1 space group. The structure consists of two water atoms inside a FeCPH3O6 framework. In the FeCPH3O6 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)HO3 tetrahedra and corners with two equivalent P(1)HO3 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(7) atom. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(8) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(5), one O(11), one O(2), and one O(9) atom to form distorted PHO3 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-44°. In the second P site, P(2) is bonded to one H(6), one O(1), one O(10), and one O(12) atom to form distorted PHO3 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-44°. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one P(1) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one P(2) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Fe(1), one H(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one H(2), and one H(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. is represented by the CIF card [CIF]
data_Fe2P2H6C2O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.956
_cell_length_b   7.489
_cell_length_c   17.857
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.865
_symmetry_Int_Tables_number   1
_cell_volume   627.228
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.922  0.935  0.153  1.0
  Fe  Fe1  1  0.078  0.565  0.653  1.0
  Fe  Fe2  1  0.079  0.064  0.847  1.0
  Fe  Fe3  1  0.921  0.436  0.347  1.0
  P  P4  1  0.282  0.644  0.189  1.0
  P  P5  1  0.718  0.856  0.689  1.0
  P  P6  1  0.719  0.357  0.812  1.0
  P  P7  1  0.281  0.143  0.312  1.0
  H  H8  1  0.687  0.193  0.202  1.0
  H  H9  1  0.313  0.307  0.702  1.0
  H  H10  1  0.298  0.802  0.800  1.0
  H  H11  1  0.702  0.698  0.300  1.0
  H  H12  1  0.641  0.181  0.113  1.0
  H  H13  1  0.359  0.319  0.613  1.0
  H  H14  1  0.408  0.846  0.884  1.0
  H  H15  1  0.592  0.654  0.384  1.0
  H  H16  1  0.305  0.499  0.142  1.0
  H  H17  1  0.695  0.001  0.642  1.0
  H  H18  1  0.692  0.500  0.859  1.0
  H  H19  1  0.308  1.000  0.359  1.0
  C  C20  1  0.150  0.072  0.007  1.0
  C  C21  1  0.850  0.428  0.507  1.0
  C  C22  1  0.848  0.930  0.994  1.0
  C  C23  1  0.152  0.570  0.494  1.0
  O  O24  1  0.139  0.051  0.240  1.0
  O  O25  1  0.861  0.449  0.740  1.0
  O  O26  1  0.863  0.945  0.762  1.0
  O  O27  1  0.137  0.555  0.262  1.0
  O  O28  1  0.765  0.164  0.154  1.0
  O  O29  1  0.235  0.336  0.654  1.0
  O  O30  1  0.244  0.836  0.851  1.0
  O  O31  1  0.756  0.664  0.351  1.0
  O  O32  1  0.708  0.855  0.051  1.0
  O  O33  1  0.292  0.645  0.551  1.0
  O  O34  1  0.292  0.146  0.950  1.0
  O  O35  1  0.708  0.354  0.450  1.0
  O  O36  1  0.228  0.102  0.075  1.0
  O  O37  1  0.772  0.398  0.575  1.0
  O  O38  1  0.767  0.902  0.926  1.0
  O  O39  1  0.233  0.598  0.426  1.0
  O  O40  1  0.588  0.773  0.209  1.0
  O  O41  1  0.412  0.727  0.709  1.0
  O  O42  1  0.414  0.226  0.792  1.0
  O  O43  1  0.586  0.274  0.292  1.0
  O  O44  1  0.106  0.742  0.144  1.0
  O  O45  1  0.894  0.758  0.644  1.0
  O  O46  1  0.895  0.260  0.857  1.0
  O  O47  1  0.105  0.240  0.357  1.0
  O  O48  1  0.758  0.385  0.018  1.0
  O  O49  1  0.242  0.115  0.518  1.0
[/CIF]
.