data_2010258
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  1854
_journal_page_last  1857
_publ_section_title
;
Thallous Nitrate (III); A Single-Crystal Neutron Study
;
loop_
_publ_author_name
  'Sastry, P.U.M.'
  'Rajagopal, H.'
  'Sequiera, A.'
_chemical_formula_moiety  'N1 O3 Tl1'
_chemical_formula_sum  'N1 O3 Tl1'
_chemical_formula_weight  266.38
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,y,1/2-z'
  'x,1/2-y,z'
  '1/2-x,1/2+y,1/2+z'
  '-x,-y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2+y,-z'
  '1/2+x,1/2-y,1/2-z'
_cell_length_a  12.355(5)
_cell_length_b  8.025(3)
_cell_length_c  6.298(2)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  624.4(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  300
_exptl_crystal_density_diffrn  5.679
_refine_ls_R_factor_obs  0.0165
_refine_ls_wR_factor_obs  0.039
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Tl .12440(10)
  .50380(10)
  .2142(2)
  N(1) .3897(2) .25 .2396(3)
  N(2) .3616(2) .75 .1645(4)
  O(1) .3569(2) .1156(3) .1690(4)
  O(2) .4577(2) .25 .3869(4)
  O(3) .2906(2) .75 .0221(4)
  O(4) .3324(3) .75 .3523(8)
  O(5) .4586(2) .75 .1126(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Tl O(2) . 8_555 2.966(2) yes
  Tl O(3) . 6_555 3.002(2) yes
  Tl O(1) . 4_555 3.010(3) yes
  Tl O(2) . 6_555 3.030(2) yes
  Tl O(1) . 3_555 3.041(3) yes
  Tl O(5) . 8_555 3.048(2) yes
  N(1) O(1) . 1_555 1.235(3) yes
  N(1) O(1) . 3_555 1.235(3) yes
  N(1) O(2) . 1_555 1.252(3) yes
  N(2) O(4) . 1_555 1.237(5) yes
  N(2) O(5) . 1_555 1.242(4) yes
  N(2) O(3) . 1_555 1.254(4) yes
  Tl O(3) . 1_555 3.096(2) yes
  Tl O(4) . 6_555 3.103(4) yes
  Tl O(4) . 1_555 3.356(3) yes
  Tl O(5) . 6_555 3.390(3) yes
  Tl O(1) . 8_555 3.519(3) yes
  Tl O(1) . 4_555 3.556(3) yes
  O(1) O(2) 1_555 1_555 2.144(3) no
  O(1) O(1) 1_555 3_555 2.157(5) no
  O(2) O(1) 1_555 3_555 2.144(3) no
  O(3) O(4) 1_555 1_555 2.143(6) no
  O(3) O(5) 1_555 1_555 2.152(4) no
  O(5) O(4) 1_555 1_555 2.170(5) no