#------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000412.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000412
loop_
_publ_author_name
'Fourquet, J L'
'Plet, F'
'De Pape, R'
_publ_section_title
;
La structure cristalline de (C (N H2)3)2 Al F5 (H2 O)2
;
_journal_coden_ASTM              RVCMA8
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              183
_journal_page_last               190
_journal_volume                  23
_journal_year                    1986
_chemical_formula_structural     '(C (N H2)3)2 Al F5 (H2 O)2'
_chemical_formula_sum            'C2 H16 Al F5 N6 O2'
_chemical_name_systematic
;
Diguanidinium aluminium pentafluoride dihydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.04999(1000)
_cell_length_b                   7.291(5)
_cell_length_c                   7.834(5)
_cell_volume                     1145.2
_exptl_crystal_density_meas      1.64
_refine_ls_R_factor_all          0.032
_cod_depositor_comments
;
 Removing dummy H atoms since the hydrogen atoms they represent are already
 marked using the _atom_site_attached_hydrogens data item.

 Antanas Vaitkus,
 2017-09-11

 Correcting the _chemical_formula_sum data item value by changing it from
 'Al F5 H16 N6 O2' to 'C2 H16 Al F5 N6 O2'.

 Antanas Vaitkus,
 2017-09-11
;
_cod_original_formula_sum        'H16 Al F5 N6 O2'
_cod_database_code               1000412
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
F1- -1.000
O2- -2.000
C4+ 4.000
N3- -3.000
