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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007041.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_1007041
loop_
_publ_author_name
'Blum, D'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure du dichromate de cadmium et d'ammonium dihydrate: Cd (N
H₄)₂ (Cr₂ O₇)₂ (H₂ O)₂
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              137
_journal_page_last               139
_journal_paper_doi               10.1107/S0567740880002622
_journal_volume                  36
_journal_year                    1980
_chemical_formula_structural     '(N H4)2 Cd (Cr2 O7)2 (H2 O)2'
_chemical_formula_sum            'Cd Cr4 H12 N2 O16'
_chemical_name_systematic        'Diammonium cadmium dichromate dihydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.48(5)
_cell_length_b                   6.974(2)
_cell_length_c                   15.86(5)
_cell_volume                     1599.0
_refine_ls_R_factor_all          0.029
_cod_original_formula_sum        'H12 Cd Cr4 N2 O16'
_cod_database_code               1007041
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-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
Cd1 Cd2+ 4 e 0. 0.91166(4) 0.25 1. 0 d
N1 N3- 8 f 0.1327(2) 0.3860(4) 0.4084(2) 1. 4 d
Cr1 Cr6+ 8 f 0.24826(3) 0.41156(7) 0.16078(3) 1. 0 d
Cr2 Cr6+ 8 f 0.10507(3) 0.13372(6) 0.07390(3) 1. 0 d
O1 O2- 8 f 0.1792(2) 0.4404(4) 0.2356(2) 1. 0 d
O2 O2- 8 f 0.3564(2) 0.4134(4) 0.1903(2) 1. 0 d
O3 O2- 8 f 0.2739(2) 0.0794(3) 0.4065(2) 1. 0 d
O4 O2- 8 f 0.2210(1) 0.1899(3) 0.1096(1) 1. 0 d
O5 O2- 8 f 0.0379(1) 0.1337(3) 0.1540(1) 1. 0 d
O6 O2- 8 f 0.3920(2) 0.4258(3) 0.4676(2) 1. 0 d
O7 O2- 8 f 0.0677(2) 0.2951(4) 0.0078(1) 1. 0 d
O8 O2- 8 f 0.4737(2) 0.1647(3) 0.3407(1) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
N3- -3.000
Cr6+ 6.000
O2- -2.000
H1+ 1.000
