The crystal structure described by NiH3(CO2)3C2N crystallizes in the monoclinic Cc space group. The structure consists of four ch3nc molecules inside a NiH3(CO2)3 framework. In the NiH3(CO2)3 framework, Ni(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(2), and one O(4) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(3), and one O(6) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiH3C5NO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.835
_cell_length_b   7.835
_cell_length_c   8.613
_cell_angle_alpha   63.015
_cell_angle_beta   63.015
_cell_angle_gamma   60.007
_symmetry_Int_Tables_number   1
_cell_volume   390.072
_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
  Ni  Ni0  1  0.001  0.501  1.000  1.0
  Ni  Ni1  1  0.501  0.001  0.500  1.0
  H  H2  1  0.351  0.250  0.750  1.0
  H  H3  1  0.751  0.653  0.748  1.0
  H  H4  1  0.150  0.850  0.752  1.0
  H  H5  1  0.250  0.351  0.250  1.0
  H  H6  1  0.850  0.150  0.252  1.0
  H  H7  1  0.653  0.751  0.248  1.0
  C  C8  1  0.210  0.250  0.750  1.0
  C  C9  1  0.750  0.793  0.750  1.0
  C  C10  1  0.291  0.709  0.750  1.0
  C  C11  1  0.250  0.210  0.250  1.0
  C  C12  1  0.709  0.291  0.250  1.0
  C  C13  1  0.793  0.750  0.250  1.0
  C  C14  1  0.696  0.215  0.920  1.0
  C  C15  1  0.215  0.696  0.420  1.0
  C  C16  1  0.332  0.804  0.080  1.0
  C  C17  1  0.804  0.332  0.580  1.0
  N  N18  1  0.750  0.274  0.750  1.0
  N  N19  1  0.274  0.750  0.250  1.0
  O  O20  1  0.035  0.345  0.846  1.0
  O  O21  1  0.846  0.777  0.845  1.0
  O  O22  1  0.276  0.535  0.845  1.0
  O  O23  1  0.345  0.035  0.346  1.0
  O  O24  1  0.535  0.276  0.345  1.0
  O  O25  1  0.777  0.846  0.345  1.0
  O  O26  1  0.968  0.654  0.155  1.0
  O  O27  1  0.155  0.224  0.155  1.0
  O  O28  1  0.725  0.465  0.153  1.0
  O  O29  1  0.654  0.968  0.655  1.0
  O  O30  1  0.465  0.725  0.653  1.0
  O  O31  1  0.224  0.155  0.655  1.0
[/CIF]
.
The crystal structure described by NiH3(CO2)3C2N crystallizes in the monoclinic Cc space group. The structure consists of four ch3nc molecules inside a NiH3(CO2)3 framework. In the NiH3(CO2)3 framework, Ni(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(2), and one O(4) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(3), and one O(6) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiH3C5NO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.835
_cell_length_b   7.835
_cell_length_c   8.613
_cell_angle_alpha   63.015
_cell_angle_beta   63.015
_cell_angle_gamma   60.007
_symmetry_Int_Tables_number   1
_cell_volume   390.072
_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
  Ni  Ni0  1  0.001  0.501  1.000  1.0
  Ni  Ni1  1  0.501  0.001  0.500  1.0
  H  H2  1  0.351  0.250  0.750  1.0
  H  H3  1  0.751  0.653  0.748  1.0
  H  H4  1  0.150  0.850  0.752  1.0
  H  H5  1  0.250  0.351  0.250  1.0
  H  H6  1  0.850  0.150  0.252  1.0
  H  H7  1  0.653  0.751  0.248  1.0
  C  C8  1  0.210  0.250  0.750  1.0
  C  C9  1  0.750  0.793  0.750  1.0
  C  C10  1  0.291  0.709  0.750  1.0
  C  C11  1  0.250  0.210  0.250  1.0
  C  C12  1  0.709  0.291  0.250  1.0
  C  C13  1  0.793  0.750  0.250  1.0
  C  C14  1  0.696  0.215  0.920  1.0
  C  C15  1  0.215  0.696  0.420  1.0
  C  C16  1  0.332  0.804  0.080  1.0
  C  C17  1  0.804  0.332  0.580  1.0
  N  N18  1  0.750  0.274  0.750  1.0
  N  N19  1  0.274  0.750  0.250  1.0
  O  O20  1  0.035  0.345  0.846  1.0
  O  O21  1  0.846  0.777  0.845  1.0
  O  O22  1  0.276  0.535  0.845  1.0
  O  O23  1  0.345  0.035  0.346  1.0
  O  O24  1  0.535  0.276  0.345  1.0
  O  O25  1  0.777  0.846  0.345  1.0
  O  O26  1  0.968  0.654  0.155  1.0
  O  O27  1  0.155  0.224  0.155  1.0
  O  O28  1  0.725  0.465  0.153  1.0
  O  O29  1  0.654  0.968  0.655  1.0
  O  O30  1  0.465  0.725  0.653  1.0
  O  O31  1  0.224  0.155  0.655  1.0
[/CIF]
.