data_2008981
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1589
_journal_page_last  1591
_publ_section_title
;
Propane-1,3-diammonium diperchlorate
;
loop_
_publ_author_name
  'Brooker*, Sally'
  'de Geest, Duncan J.'
_chemical_formula_moiety  'C3 H12 N2 2+, 2Cl1 O4 1-'
_chemical_formula_sum  'C3 H12 Cl2 N2 O8'
_chemical_formula_weight  275.04
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.292(2)
_cell_length_b  14.454(4)
_cell_length_c  9.643(3)
_cell_angle_alpha  90.00
_cell_angle_beta  96.673(3)
_cell_angle_gamma  90.00
_cell_volume  1009.4(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  158(2)
_exptl_crystal_density_diffrn  1.810
_diffrn_ambient_temperature  158(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  N1 0.5720(3) 0.33430(17) -0.1015(3) 0.0256(5) Uani d . 1 . . N
  H1A 0.506(5) 0.339(2) -0.176(4) 0.038(9) Uiso d . 1 . . H
  H1B 0.544(5) 0.377(3) -0.047(4) 0.056(11) Uiso d . 1 . . H
  H1C 0.546(4) 0.282(2) -0.063(3) 0.037(8) Uiso d . 1 . . H
  C2 0.7700(4) 0.33703(17) -0.1275(3) 0.0248(6) Uani d . 1 . . C
  H2A 0.843(4) 0.319(2) -0.046(3) 0.034(8) Uiso d . 1 . . H
  H2B 0.789(4) 0.293(2) -0.202(3) 0.031(7) Uiso d . 1 . . H
  C3 0.8296(4) 0.43321(17) -0.1680(3) 0.0231(5) Uani d . 1 . . C
  H3A 0.784(3) 0.4795(17) -0.108(3) 0.016(6) Uiso d . 1 . . H
  H3B 0.965(4) 0.432(2) -0.157(3) 0.036(8) Uiso d . 1 . . H
  C4 0.7614(4) 0.45624(17) -0.3187(3) 0.0227(5) Uani d . 1 . . C
  H4A 0.630(4) 0.4450(18) -0.341(3) 0.026(7) Uiso d . 1 . . H
  H4B 0.821(4) 0.421(2) -0.376(3) 0.031(7) Uiso d . 1 . . H
  N5 0.7948(3) 0.55626(15) -0.3495(3) 0.0220(5) Uani d . 1 . . N
  H5A 0.901(4) 0.5712(19) -0.322(3) 0.026(8) Uiso d . 1 . . H
  H5B 0.730(5) 0.591(2) -0.314(4) 0.048(11) Uiso d . 1 . . H
  H5C 0.759(4) 0.568(2) -0.435(4) 0.040(9) Uiso d . 1 . . H
  Cl1 0.30031(7) 0.57072(4) -0.26219(5) 0.01925(17) Uani d . 1 . . Cl
  O11 0.4165(2) 0.62508(12) -0.3427(2) 0.0320(4) Uani d . 1 . . O
  O12 0.2067(3) 0.50000(13) -0.34885(19) 0.0371(5) Uani d . 1 . . O
  O13 0.1632(2) 0.62950(13) -0.21053(19) 0.0312(4) Uani d . 1 . . O
  O14 0.4125(3) 0.52850(13) -0.14672(19) 0.0338(5) Uani d . 1 . . O
  Cl2 0.22416(7) 0.25927(4) -0.38439(5) 0.01985(18) Uani d . 1 . . Cl
  O21 0.2143(3) 0.26287(14) -0.23673(17) 0.0325(5) Uani d . 1 . . O
  O22 0.0690(2) 0.30712(12) -0.45729(17) 0.0259(4) Uani d . 1 . . O
  O23 0.2269(3) 0.16388(11) -0.42894(19) 0.0298(4) Uani d . 1 . . O
  O24 0.3953(2) 0.30433(12) -0.41463(18) 0.0284(4) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  N1 0.0313(13) 0.0174(12) 0.0276(13) -0.0042(9) 0.0006(10) 0.0024(10)
  C2 0.0284(14) 0.0191(13) 0.0261(13) 0.0042(10) -0.0005(11) 0.0021(11)
  C3 0.0231(13) 0.0204(13) 0.0253(13) -0.0009(10) 0.0001(10) 0.0016(10)
  C4 0.0296(14) 0.0170(13) 0.0213(12) -0.0002(11) 0.0022(11) -0.0025(10)
  N5 0.0210(12) 0.0191(11) 0.0253(12) -0.0006(9) 0.0000(10) 0.0023(9)
  Cl1 0.0200(3) 0.0168(3) 0.0207(3) 0.0000(2) 0.0011(2) 0.0000(2)
  O11 0.0281(9) 0.0278(10) 0.0418(11) -0.0018(8) 0.0117(8) 0.0110(8)
  O12 0.0460(12) 0.0339(11) 0.0312(10) -0.0145(9) 0.0032(9) -0.0126(8)
  O13 0.0303(10) 0.0303(10) 0.0341(10) 0.0100(8) 0.0090(8) -0.0010(8)
  O14 0.0353(10) 0.0316(10) 0.0323(10) 0.0076(8) -0.0058(8) 0.0081(8)
  Cl2 0.0231(3) 0.0181(3) 0.0180(3) -0.0015(2) 0.0005(2) 0.0016(2)
  O21 0.0360(10) 0.0440(12) 0.0171(9) -0.0029(8) 0.0017(7) 0.0014(8)
  O22 0.0271(9) 0.0212(9) 0.0273(9) 0.0018(7) -0.0048(7) 0.0033(7)
  O23 0.0391(11) 0.0148(9) 0.0355(10) -0.0006(7) 0.0041(8) 0.0014(7)
  O24 0.0259(9) 0.0278(10) 0.0321(10) -0.0058(7) 0.0061(7) -0.0004(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C2 . 1.495(3) y
  C2 C3 . 1.521(3) y
  C3 C4 . 1.517(3) y
  C4 N5 . 1.501(3) y
  Cl1 O14 . 1.4388(17) y
  Cl1 O12 . 1.4408(18) y
  Cl1 O13 . 1.4441(19) y
  Cl1 O11 . 1.4463(18) y
  Cl2 O21 . 1.4349(18) y
  Cl2 O22 . 1.4381(17) y
  Cl2 O23 . 1.4450(18) y
  Cl2 O24 . 1.4669(18) y