The material described by Mn11(CN5)2 crystallizes in the tetragonal P4_2/mnm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent N(4) and four equivalent N(1) atoms to form edge-sharing MnN6 octahedra. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one N(1), two equivalent N(2), and two equivalent N(4) atoms. In the third Mn site, Mn(3) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(3) atoms. In the fourth Mn site, Mn(4) is bonded in a distorted trigonal planar geometry to three equivalent N(2) atoms. C(1) is bonded in a linear geometry to one N(3) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(3) is bonded in a 3-coordinate geometry to two equivalent Mn(3) and one C(1) atom. In the second N site, N(4) is bonded in a 6-coordinate geometry to one Mn(1), four equivalent Mn(2), and one C(1) atom. In the third N site, N(1) is bonded to two equivalent Mn(1), two equivalent Mn(2), and two equivalent Mn(3) atoms to form NMn6 octahedra that share corners with two equivalent N(1)Mn6 octahedra, corners with four equivalent N(2)Mn5 trigonal bipyramids, and edges with three equivalent N(1)Mn6 octahedra. The corner-sharing octahedra are not tilted. In the fourth N site, N(2) is bonded to two equivalent Mn(2) and three equivalent Mn(4) atoms to form distorted NMn5 trigonal bipyramids that share corners with two equivalent N(1)Mn6 octahedra, corners with four equivalent N(2)Mn5 trigonal bipyramids, and edges with two equivalent N(2)Mn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. is represented by the CIF card [CIF]
data_Mn11(CN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.781
_cell_length_b   12.781
_cell_length_c   2.841
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   464.112
_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
  Mn  Mn0  1  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.995  0.780  0.500  1.0
  Mn  Mn3  1  0.005  0.220  0.500  1.0
  Mn  Mn4  1  0.505  0.280  0.000  1.0
  Mn  Mn5  1  0.495  0.720  0.000  1.0
  Mn  Mn6  1  0.780  0.995  0.500  1.0
  Mn  Mn7  1  0.220  0.005  0.500  1.0
  Mn  Mn8  1  0.280  0.505  0.000  1.0
  Mn  Mn9  1  0.720  0.495  0.000  1.0
  Mn  Mn10  1  0.655  0.655  0.500  1.0
  Mn  Mn11  1  0.345  0.345  0.500  1.0
  Mn  Mn12  1  0.845  0.155  0.000  1.0
  Mn  Mn13  1  0.155  0.845  0.000  1.0
  Mn  Mn14  1  0.408  0.926  0.500  1.0
  Mn  Mn15  1  0.592  0.074  0.500  1.0
  Mn  Mn16  1  0.092  0.426  0.000  1.0
  Mn  Mn17  1  0.908  0.574  0.000  1.0
  Mn  Mn18  1  0.926  0.408  0.500  1.0
  Mn  Mn19  1  0.074  0.592  0.500  1.0
  Mn  Mn20  1  0.426  0.092  0.000  1.0
  Mn  Mn21  1  0.574  0.908  0.000  1.0
  C  C22  1  0.303  0.697  0.500  1.0
  C  C23  1  0.697  0.303  0.500  1.0
  C  C24  1  0.197  0.197  0.000  1.0
  C  C25  1  0.803  0.803  0.000  1.0
  N  N26  1  0.083  0.917  0.500  1.0
  N  N27  1  0.917  0.083  0.500  1.0
  N  N28  1  0.417  0.417  0.000  1.0
  N  N29  1  0.583  0.583  0.000  1.0
  N  N30  1  0.484  0.177  0.500  1.0
  N  N31  1  0.516  0.823  0.500  1.0
  N  N32  1  0.016  0.677  0.000  1.0
  N  N33  1  0.984  0.323  0.000  1.0
  N  N34  1  0.177  0.484  0.500  1.0
  N  N35  1  0.823  0.516  0.500  1.0
  N  N36  1  0.677  0.016  0.000  1.0
  N  N37  1  0.323  0.984  0.000  1.0
  N  N38  1  0.235  0.765  0.500  1.0
  N  N39  1  0.765  0.235  0.500  1.0
  N  N40  1  0.265  0.265  0.000  1.0
  N  N41  1  0.735  0.735  0.000  1.0
  N  N42  1  0.372  0.628  0.500  1.0
  N  N43  1  0.628  0.372  0.500  1.0
  N  N44  1  0.128  0.128  0.000  1.0
  N  N45  1  0.872  0.872  0.000  1.0
[/CIF]
.
The material described by Mn11(CN5)2 crystallizes in the tetragonal P4_2/mnm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent N(4) and four equivalent N(1) atoms to form edge-sharing MnN6 octahedra. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one N(1), two equivalent N(2), and two equivalent N(4) atoms. In the third Mn site, Mn(3) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(3) atoms. In the fourth Mn site, Mn(4) is bonded in a distorted trigonal planar geometry to three equivalent N(2) atoms. C(1) is bonded in a linear geometry to one N(3) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(3) is bonded in a 3-coordinate geometry to two equivalent Mn(3) and one C(1) atom. In the second N site, N(4) is bonded in a 6-coordinate geometry to one Mn(1), four equivalent Mn(2), and one C(1) atom. In the third N site, N(1) is bonded to two equivalent Mn(1), two equivalent Mn(2), and two equivalent Mn(3) atoms to form NMn6 octahedra that share corners with two equivalent N(1)Mn6 octahedra, corners with four equivalent N(2)Mn5 trigonal bipyramids, and edges with three equivalent N(1)Mn6 octahedra. The corner-sharing octahedra are not tilted. In the fourth N site, N(2) is bonded to two equivalent Mn(2) and three equivalent Mn(4) atoms to form distorted NMn5 trigonal bipyramids that share corners with two equivalent N(1)Mn6 octahedra, corners with four equivalent N(2)Mn5 trigonal bipyramids, and edges with two equivalent N(2)Mn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. is represented by the CIF card [CIF]
data_Mn11(CN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.781
_cell_length_b   12.781
_cell_length_c   2.841
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   464.112
_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
  Mn  Mn0  1  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.995  0.780  0.500  1.0
  Mn  Mn3  1  0.005  0.220  0.500  1.0
  Mn  Mn4  1  0.505  0.280  0.000  1.0
  Mn  Mn5  1  0.495  0.720  0.000  1.0
  Mn  Mn6  1  0.780  0.995  0.500  1.0
  Mn  Mn7  1  0.220  0.005  0.500  1.0
  Mn  Mn8  1  0.280  0.505  0.000  1.0
  Mn  Mn9  1  0.720  0.495  0.000  1.0
  Mn  Mn10  1  0.655  0.655  0.500  1.0
  Mn  Mn11  1  0.345  0.345  0.500  1.0
  Mn  Mn12  1  0.845  0.155  0.000  1.0
  Mn  Mn13  1  0.155  0.845  0.000  1.0
  Mn  Mn14  1  0.408  0.926  0.500  1.0
  Mn  Mn15  1  0.592  0.074  0.500  1.0
  Mn  Mn16  1  0.092  0.426  0.000  1.0
  Mn  Mn17  1  0.908  0.574  0.000  1.0
  Mn  Mn18  1  0.926  0.408  0.500  1.0
  Mn  Mn19  1  0.074  0.592  0.500  1.0
  Mn  Mn20  1  0.426  0.092  0.000  1.0
  Mn  Mn21  1  0.574  0.908  0.000  1.0
  C  C22  1  0.303  0.697  0.500  1.0
  C  C23  1  0.697  0.303  0.500  1.0
  C  C24  1  0.197  0.197  0.000  1.0
  C  C25  1  0.803  0.803  0.000  1.0
  N  N26  1  0.083  0.917  0.500  1.0
  N  N27  1  0.917  0.083  0.500  1.0
  N  N28  1  0.417  0.417  0.000  1.0
  N  N29  1  0.583  0.583  0.000  1.0
  N  N30  1  0.484  0.177  0.500  1.0
  N  N31  1  0.516  0.823  0.500  1.0
  N  N32  1  0.016  0.677  0.000  1.0
  N  N33  1  0.984  0.323  0.000  1.0
  N  N34  1  0.177  0.484  0.500  1.0
  N  N35  1  0.823  0.516  0.500  1.0
  N  N36  1  0.677  0.016  0.000  1.0
  N  N37  1  0.323  0.984  0.000  1.0
  N  N38  1  0.235  0.765  0.500  1.0
  N  N39  1  0.765  0.235  0.500  1.0
  N  N40  1  0.265  0.265  0.000  1.0
  N  N41  1  0.735  0.735  0.000  1.0
  N  N42  1  0.372  0.628  0.500  1.0
  N  N43  1  0.628  0.372  0.500  1.0
  N  N44  1  0.128  0.128  0.000  1.0
  N  N45  1  0.872  0.872  0.000  1.0
[/CIF]
.