The material structure described by MgC6H8S2(NO4)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(1), one N(1), and one S(1) atom. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one N(1), and one S(1) atom. N(1) is bonded in a water-like geometry to one C(1) and one C(3) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one O(4) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(1) and one O(3) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(1) and one O(3) atom. S(1) is bonded in an L-shaped geometry to one C(1) and one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one H(3), and one H(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one C(2), one H(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one C(2), and one H(2) atom. is represented by the CIF card [CIF]
data_MgH8C6S2(NO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.155
_cell_length_b   7.448
_cell_length_c   8.229
_cell_angle_alpha   85.072
_cell_angle_beta   81.969
_cell_angle_gamma   72.215
_symmetry_Int_Tables_number   1
_cell_volume   297.556
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  H  H1  1  0.260  0.196  0.770  1.0
  H  H2  1  0.740  0.804  0.230  1.0
  H  H3  1  0.513  0.993  0.181  1.0
  H  H4  1  0.487  0.007  0.819  1.0
  H  H5  1  0.239  0.631  0.097  1.0
  H  H6  1  0.761  0.369  0.903  1.0
  H  H7  1  0.461  0.703  0.981  1.0
  H  H8  1  0.539  0.297  0.019  1.0
  C  C9  1  0.480  0.416  0.538  1.0
  C  C10  1  0.520  0.584  0.462  1.0
  C  C11  1  0.109  0.298  0.206  1.0
  C  C12  1  0.891  0.702  0.794  1.0
  C  C13  1  0.138  0.618  0.675  1.0
  C  C14  1  0.862  0.382  0.325  1.0
  S  S15  1  0.728  0.226  0.453  1.0
  S  S16  1  0.272  0.774  0.547  1.0
  N  N17  1  0.264  0.435  0.657  1.0
  N  N18  1  0.736  0.565  0.343  1.0
  O  O19  1  0.280  0.748  0.050  1.0
  O  O20  1  0.720  0.252  0.950  1.0
  O  O21  1  0.286  0.065  0.816  1.0
  O  O22  1  0.714  0.935  0.184  1.0
  O  O23  1  0.247  0.403  0.136  1.0
  O  O24  1  0.753  0.597  0.864  1.0
  O  O25  1  0.164  0.121  0.188  1.0
  O  O26  1  0.836  0.879  0.812  1.0
[/CIF]
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The material structure described by MgC6H8S2(NO4)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(1), one N(1), and one S(1) atom. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one N(1), and one S(1) atom. N(1) is bonded in a water-like geometry to one C(1) and one C(3) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one O(4) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(1) and one O(3) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(1) and one O(3) atom. S(1) is bonded in an L-shaped geometry to one C(1) and one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one H(3), and one H(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one C(2), one H(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one C(2), and one H(2) atom. is represented by the CIF card [CIF]
data_MgH8C6S2(NO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.155
_cell_length_b   7.448
_cell_length_c   8.229
_cell_angle_alpha   85.072
_cell_angle_beta   81.969
_cell_angle_gamma   72.215
_symmetry_Int_Tables_number   1
_cell_volume   297.556
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  H  H1  1  0.260  0.196  0.770  1.0
  H  H2  1  0.740  0.804  0.230  1.0
  H  H3  1  0.513  0.993  0.181  1.0
  H  H4  1  0.487  0.007  0.819  1.0
  H  H5  1  0.239  0.631  0.097  1.0
  H  H6  1  0.761  0.369  0.903  1.0
  H  H7  1  0.461  0.703  0.981  1.0
  H  H8  1  0.539  0.297  0.019  1.0
  C  C9  1  0.480  0.416  0.538  1.0
  C  C10  1  0.520  0.584  0.462  1.0
  C  C11  1  0.109  0.298  0.206  1.0
  C  C12  1  0.891  0.702  0.794  1.0
  C  C13  1  0.138  0.618  0.675  1.0
  C  C14  1  0.862  0.382  0.325  1.0
  S  S15  1  0.728  0.226  0.453  1.0
  S  S16  1  0.272  0.774  0.547  1.0
  N  N17  1  0.264  0.435  0.657  1.0
  N  N18  1  0.736  0.565  0.343  1.0
  O  O19  1  0.280  0.748  0.050  1.0
  O  O20  1  0.720  0.252  0.950  1.0
  O  O21  1  0.286  0.065  0.816  1.0
  O  O22  1  0.714  0.935  0.184  1.0
  O  O23  1  0.247  0.403  0.136  1.0
  O  O24  1  0.753  0.597  0.864  1.0
  O  O25  1  0.164  0.121  0.188  1.0
  O  O26  1  0.836  0.879  0.812  1.0
[/CIF]
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