data_1000412
_chemical_name_systematic
;
Diguanidinium aluminium pentafluoride dihydrate
;
_chemical_formula_structural       '(C (N H2)3)2 Al F5 (H2 O)2'
_chemical_formula_sum              'H16 Al F5 N6 O2'
_publ_section_title
;
La structure cristalline de (C (N H2)3)2 Al F5 (H2 O)2
;
loop_
_publ_author_name
  'Fourquet, J L'
  'Plet, F'
  'De=Pape, R'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    23
_journal_year                      1986
_journal_page_first                183
_journal_page_last                 190
_cell_length_a                     20.04999(1000)
_cell_length_b                     7.291(5)
_cell_length_c                     7.834(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1145.2
_cell_formula_units_Z              4
_exptl_crystal_density_meas        1.64
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  F1-   -1.000
  O2-   -2.000
  C4+    4.000
  N3-   -3.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Al1   Al3+   4 c 0.0690(5) 0.25 0.8596(12) 1.  0 d
  F1    F1-    8 d 0.0088(5) 0.0753(15) 0.8128(10) 1.  0 d
  F2    F1-    4 c 0.0984(7) 0.25 0.6415(17) 1.  0 d
  F3    F1-    8 d 0.1281(5) 0.0761(12) 0.9209(11) 1.  0 d
  O1    O2-    4 c 0.0374(8) 0.25 0.1013(18) 1.  2 d
  C1    C4+    4 c 0.2842(14) 0.25 0.7049(36) 1.  0 d
  N1    N3-    8 d 0.2532(7) 0.4120(22) 0.7453(23) 1.  2 d
  N2    N3-    4 c 0.3437(12) 0.25 0.6204(25) 1.  2 d
  C2    C4+    4 c 0.4098(13) 0.25 0.056(3) 1.  0 d
  N3    N3-    8 d 0.4252(7) 0.0907(19) -0.0264(18) 1.  2 d
  N4    N3-    4 c 0.3806(11) 0.25 0.2125(23) 1.  2 d
  O2    O2-    4 c 0.1672(9) 0.25 0.2826(23) 1.  2 d
  H1    H1+    4 c -1. -1. -1. 16.  0 dum
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Al1   0.0296(65) 0. -0.0016(51) 0.0165(46) 0. 0.0387(69)
  F1    0.0549(85) -0.0136(62) -0.0133(60) 0.0278(61) -0.0086(54) 0.0329(61)
  F2    0.0578(136) 0. 0.0038(95) 0.0281(89) 0. 0.0298(103)
  F3    0.0490(84) 0.0045(67) 0.0032(66) 0.0333(69) -0.0089(65) 0.0510(71)
  O1    0.0212(131) 0. 0.0032(100) 0.0462(120) 0. 0.0205(110)
  N1    0.0355(129) 0.0195(92) 0.0004(99) 0.0316(101) -0.0081(112) 0.0754(121)
  N2    0.0418(220) 0. 0.0124(141) 0.0659(177) 0. 0.0229(152)
  N3    0.0363(125) 0.0105(104) -0.0031(90) 0.0296(91) -0.0081(84) 0.0375(111)
  N4    0.0501(173) 0. 0.0019(133) 0.0398(146) 0. 0.0064(145)
  O2    0.0411(135) 0. -0.0099(136) 0.0468(123) 0. 0.0653(146)
_refine_ls_R_factor_all            0.032