The material described by Mn2Cu3H24(OF)12 crystallizes in the triclinic P-1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MnF6 octahedra that share corners with two equivalent Cu(1)O4F2 octahedra, corners with two equivalent Cu(2)O4F2 octahedra, and corners with two equivalent Cu(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. In the second Mn site, Mn(2) is bonded in an octahedral geometry to two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form CuO4F2 octahedra that share corners with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Cu site, Cu(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(2) atoms to form CuO4F2 octahedra that share corners with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the third Cu site, Cu(3) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent F(3) atoms to form distorted CuO4F2 octahedra that share corners with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one F(2) atom. In the third H site, H(3) is bonded in a linear geometry to one O(2) and one F(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(3) atom. In the seventh H site, H(7) is bonded in a distorted single-bond geometry to one O(4) and one F(3) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(4) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(5) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(5) atom. In the eleventh H site, H(11) is bonded in a distorted single-bond geometry to one O(6) and one F(2) atom. In the twelfth H site, H(12) is bonded in a distorted single-bond geometry to one O(6) and one F(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cu(1), one H(3), and one H(4) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Cu(2), one H(5), and one H(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2), one H(7), and one H(8) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Cu(3), one H(10), and one H(9) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Cu(3), one H(11), and one H(12) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mn(1), one Cu(2), one H(11), and one H(2) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mn(1), one Cu(3), and one H(7) atom. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one H(12) atom. In the fifth F site, F(5) is bonded in a 2-coordinate geometry to one Mn(2) and one H(3) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one Mn(2) atom. is represented by the CIF file [CIF]
data_Mn2Cu3H24(OF)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.539
_cell_length_b   7.654
_cell_length_c   8.261
_cell_angle_alpha   89.817
_cell_angle_beta   88.003
_cell_angle_gamma   86.276
_symmetry_Int_Tables_number   1
_cell_volume   475.458
_cell_formula_units_Z   1
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  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  H  H5  1  0.014  0.214  0.760  1.0
  H  H6  1  0.986  0.786  0.240  1.0
  H  H7  1  0.208  0.112  0.780  1.0
  H  H8  1  0.792  0.888  0.220  1.0
  H  H9  1  0.021  0.226  0.228  1.0
  H  H10  1  0.979  0.774  0.772  1.0
  H  H11  1  0.147  0.272  0.076  1.0
  H  H12  1  0.853  0.728  0.924  1.0
  H  H13  1  0.819  0.119  0.483  1.0
  H  H14  1  0.181  0.881  0.517  1.0
  H  H15  1  0.835  0.930  0.561  1.0
  H  H16  1  0.165  0.070  0.439  1.0
  H  H17  1  0.448  0.241  0.298  1.0
  H  H18  1  0.552  0.759  0.702  1.0
  H  H19  1  0.390  0.323  0.473  1.0
  H  H20  1  0.610  0.677  0.527  1.0
  H  H21  1  0.740  0.504  0.210  1.0
  H  H22  1  0.260  0.496  0.790  1.0
  H  H23  1  0.830  0.384  0.070  1.0
  H  H24  1  0.170  0.616  0.930  1.0
  H  H25  1  0.529  0.285  0.774  1.0
  H  H26  1  0.471  0.715  0.226  1.0
  H  H27  1  0.702  0.400  0.755  1.0
  H  H28  1  0.298  0.600  0.245  1.0
  O  O29  1  0.076  0.100  0.788  1.0
  O  O30  1  0.924  0.900  0.212  1.0
  O  O31  1  0.027  0.234  0.104  1.0
  O  O32  1  0.973  0.766  0.896  1.0
  O  O33  1  0.752  0.036  0.548  1.0
  O  O34  1  0.248  0.964  0.452  1.0
  O  O35  1  0.478  0.241  0.415  1.0
  O  O36  1  0.522  0.759  0.585  1.0
  O  O37  1  0.745  0.487  0.091  1.0
  O  O38  1  0.255  0.513  0.909  1.0
  O  O39  1  0.573  0.405  0.786  1.0
  O  O40  1  0.427  0.595  0.214  1.0
  F  F41  1  0.717  0.098  0.970  1.0
  F  F42  1  0.283  0.902  0.030  1.0
  F  F43  1  0.416  0.112  0.776  1.0
  F  F44  1  0.584  0.888  0.224  1.0
  F  F45  1  0.404  0.216  0.108  1.0
  F  F46  1  0.596  0.784  0.892  1.0
  F  F47  1  0.908  0.412  0.702  1.0
  F  F48  1  0.092  0.588  0.298  1.0
  F  F49  1  0.008  0.234  0.408  1.0
  F  F50  1  0.992  0.766  0.592  1.0
  F  F51  1  0.230  0.454  0.578  1.0
  F  F52  1  0.770  0.546  0.422  1.0
[/CIF]
.
The material described by Mn2Cu3H24(OF)12 crystallizes in the triclinic P-1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MnF6 octahedra that share corners with two equivalent Cu(1)O4F2 octahedra, corners with two equivalent Cu(2)O4F2 octahedra, and corners with two equivalent Cu(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. In the second Mn site, Mn(2) is bonded in an octahedral geometry to two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form CuO4F2 octahedra that share corners with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Cu site, Cu(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(2) atoms to form CuO4F2 octahedra that share corners with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the third Cu site, Cu(3) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent F(3) atoms to form distorted CuO4F2 octahedra that share corners with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one F(2) atom. In the third H site, H(3) is bonded in a linear geometry to one O(2) and one F(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(3) atom. In the seventh H site, H(7) is bonded in a distorted single-bond geometry to one O(4) and one F(3) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(4) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(5) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(5) atom. In the eleventh H site, H(11) is bonded in a distorted single-bond geometry to one O(6) and one F(2) atom. In the twelfth H site, H(12) is bonded in a distorted single-bond geometry to one O(6) and one F(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cu(1), one H(3), and one H(4) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Cu(2), one H(5), and one H(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2), one H(7), and one H(8) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Cu(3), one H(10), and one H(9) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Cu(3), one H(11), and one H(12) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Mn(1), one Cu(2), one H(11), and one H(2) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mn(1), one Cu(3), and one H(7) atom. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one H(12) atom. In the fifth F site, F(5) is bonded in a 2-coordinate geometry to one Mn(2) and one H(3) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one Mn(2) atom. is represented by the CIF file [CIF]
data_Mn2Cu3H24(OF)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.539
_cell_length_b   7.654
_cell_length_c   8.261
_cell_angle_alpha   89.817
_cell_angle_beta   88.003
_cell_angle_gamma   86.276
_symmetry_Int_Tables_number   1
_cell_volume   475.458
_cell_formula_units_Z   1
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  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  H  H5  1  0.014  0.214  0.760  1.0
  H  H6  1  0.986  0.786  0.240  1.0
  H  H7  1  0.208  0.112  0.780  1.0
  H  H8  1  0.792  0.888  0.220  1.0
  H  H9  1  0.021  0.226  0.228  1.0
  H  H10  1  0.979  0.774  0.772  1.0
  H  H11  1  0.147  0.272  0.076  1.0
  H  H12  1  0.853  0.728  0.924  1.0
  H  H13  1  0.819  0.119  0.483  1.0
  H  H14  1  0.181  0.881  0.517  1.0
  H  H15  1  0.835  0.930  0.561  1.0
  H  H16  1  0.165  0.070  0.439  1.0
  H  H17  1  0.448  0.241  0.298  1.0
  H  H18  1  0.552  0.759  0.702  1.0
  H  H19  1  0.390  0.323  0.473  1.0
  H  H20  1  0.610  0.677  0.527  1.0
  H  H21  1  0.740  0.504  0.210  1.0
  H  H22  1  0.260  0.496  0.790  1.0
  H  H23  1  0.830  0.384  0.070  1.0
  H  H24  1  0.170  0.616  0.930  1.0
  H  H25  1  0.529  0.285  0.774  1.0
  H  H26  1  0.471  0.715  0.226  1.0
  H  H27  1  0.702  0.400  0.755  1.0
  H  H28  1  0.298  0.600  0.245  1.0
  O  O29  1  0.076  0.100  0.788  1.0
  O  O30  1  0.924  0.900  0.212  1.0
  O  O31  1  0.027  0.234  0.104  1.0
  O  O32  1  0.973  0.766  0.896  1.0
  O  O33  1  0.752  0.036  0.548  1.0
  O  O34  1  0.248  0.964  0.452  1.0
  O  O35  1  0.478  0.241  0.415  1.0
  O  O36  1  0.522  0.759  0.585  1.0
  O  O37  1  0.745  0.487  0.091  1.0
  O  O38  1  0.255  0.513  0.909  1.0
  O  O39  1  0.573  0.405  0.786  1.0
  O  O40  1  0.427  0.595  0.214  1.0
  F  F41  1  0.717  0.098  0.970  1.0
  F  F42  1  0.283  0.902  0.030  1.0
  F  F43  1  0.416  0.112  0.776  1.0
  F  F44  1  0.584  0.888  0.224  1.0
  F  F45  1  0.404  0.216  0.108  1.0
  F  F46  1  0.596  0.784  0.892  1.0
  F  F47  1  0.908  0.412  0.702  1.0
  F  F48  1  0.092  0.588  0.298  1.0
  F  F49  1  0.008  0.234  0.408  1.0
  F  F50  1  0.992  0.766  0.592  1.0
  F  F51  1  0.230  0.454  0.578  1.0
  F  F52  1  0.770  0.546  0.422  1.0
[/CIF]
.