data_2012963
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m504
_journal_page_last  m505
_publ_section_title
;
Propane-1,2-diammonium tetrafluoroberyllate
;
loop_
_publ_author_name
  'Gerrard, Lee A.'
  'Weller, Mark T.'
_chemical_formula_moiety  'C3 H12 N2 2+ , Be F4 2-'
_chemical_formula_sum  'C3 H12 Be F4 N2'
_chemical_formula_iupac  '[C3 H12 N2] [Be F4]'
_chemical_formula_weight  161.16
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  5.5355(11)
_cell_length_b  13.560(3)
_cell_length_c  9.6048(19)
_cell_angle_alpha  90
_cell_angle_beta  106.73(3)
_cell_angle_gamma  90
_cell_volume  690.4(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.55
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  Be1 0.8249(3) 0.11896(11) 0.20714(16) 0.0101(4) Uani . . 1.000 Be
  F1 0.83401(13) 0.03151(5) 0.31004(7) 0.0157(2) Uani . . 1.000 F
  F2 0.78697(13) 0.21905(5) 0.28142(7) 0.0123(2) Uani . . 1.000 F
  F3 1.06996(13) 0.12440(5) 0.15815(8) 0.0148(2) Uani . . 1.000 F
  F4 0.59600(12) 0.10718(5) 0.07028(7) 0.0123(2) Uani . . 1.000 F
  N1 0.1427(2) 0.45684(7) 0.31922(11) 0.0098(3) Uani . . 1.000 N
  N2 0.3330(2) 0.27513(7) 0.07421(12) 0.0097(3) Uani . . 1.000 N
  C1 0.2447(2) 0.36643(9) 0.26951(12) 0.0105(3) Uani . . 1.000 C
  C2 0.2130(2) 0.36790(8) 0.10672(12) 0.0093(3) Uani . . 1.000 C
  C3 -0.0605(2) 0.36782(9) 0.01410(13) 0.0122(3) Uani . . 1.000 C
  H1 0.240(3) 0.5093(11) 0.3166(15) 0.012(3) Uiso . . 1.000 H
  H2 0.132(3) 0.4460(11) 0.4077(17) 0.016(4) Uiso . . 1.000 H
  H3 -0.015(3) 0.4711(12) 0.2652(18) 0.022(4) Uiso . . 1.000 H
  H4 0.159(3) 0.3119(11) 0.2922(15) 0.009(3) Uiso . . 1.000 H
  H5 0.423(3) 0.3626(10) 0.3195(14) 0.011(3) Uiso . . 1.000 H
  H6 0.30220 0.42650 0.08170 0.0110 Uiso calc R 1.000 H
  H7 0.326(3) 0.2754(11) -0.0187(18) 0.016(4) Uiso . . 1.000 H
  H8 0.250(3) 0.2227(12) 0.0944(16) 0.017(4) Uiso . . 1.000 H
  H9 0.497(3) 0.2673(12) 0.1365(18) 0.022(4) Uiso . . 1.000 H
  H10 -0.143(3) 0.3091(12) 0.0356(17) 0.022(4) Uiso . . 1.000 H
  H11 -0.068(3) 0.3681(11) -0.0865(17) 0.017(4) Uiso . . 1.000 H
  H12 -0.151(3) 0.4261(12) 0.0359(16) 0.018(3) Uiso . . 1.000 H
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
  Be1 0.0127(7) 0.0105(7) 0.0084(7) 0.0000(6) 0.0051(6) 0.0004(5)
  F1 0.0155(4) 0.0157(4) 0.0152(4) -0.0010(3) 0.0035(3) 0.0070(3)
  F2 0.0152(3) 0.0131(4) 0.0096(3) 0.0001(3) 0.0050(3) -0.0022(3)
  F3 0.0144(4) 0.0135(4) 0.0202(4) 0.0015(3) 0.0109(3) 0.0024(3)
  F4 0.0149(4) 0.0134(4) 0.0083(3) 0.0007(3) 0.0027(3) -0.0014(3)
  N1 0.0129(5) 0.0099(5) 0.0076(5) 0.0003(4) 0.0044(4) -0.0008(4)
  N2 0.0125(5) 0.0098(5) 0.0081(5) 0.0009(4) 0.0049(4) -0.0002(4)
  C1 0.0129(6) 0.0104(6) 0.0085(6) 0.0006(5) 0.0035(5) -0.0011(4)
  C2 0.0119(6) 0.0081(5) 0.0083(5) 0.0014(4) 0.0035(5) 0.0000(4)
  C3 0.0130(6) 0.0147(6) 0.0088(6) 0.0023(5) 0.0028(5) 0.0002(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
  Be1 F1 . . 1.5352(17) Yes
  Be1 F2 . . 1.5752(17) Yes
  Be1 F3 . . 1.5603(19) Yes
  Be1 F4 . . 1.5492(17) Yes
  N1 C1 . . 1.4849(16) Yes
  N2 C2 . . 1.4969(15) Yes
  N1 H2 . . 0.881(16) No
  N1 H3 . . 0.899(17) No
  N1 H1 . . 0.897(16) No
  N2 H9 . . 0.938(17) No
  N2 H7 . . 0.882(17) No
  N2 H8 . . 0.897(16) No
  C1 C2 . . 1.5225(16) No
  C2 C3 . . 1.5192(17) No
  C1 H4 . . 0.937(16) No
  C1 H5 . . 0.967(16) No
  C2 H6 . . 1.00 No
  C3 H10 . . 0.969(17) No
  C3 H11 . . 0.955(16) No
  C3 H12 . . 0.990(17) No