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#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/02/8100299.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_8100299
loop_
_publ_author_name
'Held, Peter'
_publ_section_title
;
Crystal structure of dilithium ethylenediammonium bis[sulfate], 
(C₂N₂H₁₀)Li₂(SO₄)₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              13
_journal_page_last               14
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         '(C2 H10 N2 2+), 2(Li +), 2(S O4 2-)'
_chemical_formula_structural     '(C2 N2 H10) Li2 (SO4)2'
_chemical_formula_sum            'C2 H10 Li2 N2 O8 S2'
_chemical_formula_weight         268.12
_chemical_name_common
;
dilithium ethylenediammonium bis[sulfate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.599(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.590(1)
_cell_length_b                   4.9035(4)
_cell_length_c                   10.1666(4)
_cell_measurement_temperature    293(2)
_cell_volume                     913.8(1)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.949
_refine_diff_density_rms         0.087
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100299
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.34232(2) 0.45370(7) 0.63012(3) 0.0130(1) Uani 1 8 f d . . .
O1 O 0.27997(6) 0.5772(2) 0.6827(1) 0.0212(2) Uani 1 8 f d . . .
O2 O 0.33508(6) 0.1531(2) 0.6354(1) 0.0206(2) Uani 1 8 f d . . .
O3 O 0.41143(7) 0.5369(3) 0.7086(1) 0.0268(3) Uani 1 8 f d . . .
O4 O 0.33859(6) 0.5355(2) 0.4889(1) 0.0213(2) Uani 1 8 f d . . .
N1 N 0.40640(8) -0.0176(3) 0.8955(2) 0.0207(3) Uani 1 8 f d . . .
C1 C 0.4865(1) 0.0153(5) 0.9264(2) 0.0307(4) Uani 1 8 f d . . .
H1A H 0.496(2) 0.206(7) 0.887(4) 0.07(1) Uiso 1 8 f d . . .
H1B H 0.506(2) -0.167(7) 0.877(3) 0.07(1) Uiso 1 8 f d . . .
Li1 Li 0.2522(2) 0.4517(5) 0.8515(3) 0.0189(5) Uani 1 8 f d . . .
H1 H 0.393(2) -0.176(7) 0.914(3) 0.048(8) Uiso 1 8 f d . . .
H2 H 0.389(2) 0.014(6) 0.812(3) 0.053(9) Uiso 1 8 f d . . .
H3 H 0.385(2) 0.091(7) 0.939(3) 0.048(8) Uiso 1 8 f d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4532(12) . ?
S1 O4 1.4814(11) . ?
S1 O2 1.4820(12) . ?
S1 O1 1.4843(11) . ?
S1 Li1 3.022(3) . ?
S1 Li1 3.032(3) 8_557 ?
S1 Li1 3.048(3) 8_547 ?
O1 Li1 1.944(3) 8_557 ?
O1 Li1 1.971(3) . ?
O2 Li1 1.922(3) 8_547 ?
O4 Li1 1.946(3) 2_564 ?
N1 C1 1.478(2) . ?
N1 H1 0.85(3) . ?
N1 H2 0.88(3) . ?
N1 H3 0.84(3) . ?
C1 C1 1.504(4) 5_657 ?
C1 H1A 1.04(3) . ?
C1 H1B 1.11(3) . ?
Li1 O2 1.922(3) 8_557 ?
Li1 O1 1.944(3) 8_547 ?
Li1 O4 1.946(3) 2_565 ?
Li1 S1 3.032(3) 8_547 ?
Li1 S1 3.048(3) 8_557 ?
Li1 Li1 3.197(4) 8_547 ?
Li1 Li1 3.197(4) 8_557 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206060
