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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/13/8101378.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_8101378
loop_
_publ_author_name
'Fleck, Michel'
'Tillmanns, Ekkehart'
'Bohaty, Ladislav'
_publ_section_title
;
Crystal structure of diaquacadmium succinate, Cd(H₂O)₂C₄H₄O₄
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              619
_journal_page_last               620
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'Cd 2+, C4 H4 O4 2-, 2(H2 O)'
_chemical_formula_structural     'Cd (H2 O)2 C4 H4 O4'
_chemical_formula_sum            'C4 H8 Cd O6'
_chemical_formula_weight         264.50
_chemical_name_common            'Diaquacadmium succinate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.3950(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1230(2)
_cell_length_b                   15.1390(4)
_cell_length_c                   7.1850(2)
_cell_measurement_temperature    293(2)
_cell_volume                     721.40(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.435
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101378
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'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.990403(17) 0.196902(8) 0.080184(17) 0.02206(7) Uani 1 4 d . . .
OW1 O 0.9966(3) 0.12943(12) -0.2057(2) 0.0354(3) Uani 1 4 d . . .
H1W1 H 0.896(6) 0.148(3) -0.284(6) 0.054(10) Uiso 1 4 d . . .
H2W1 H 0.998(5) 0.070(3) -0.208(6) 0.050(9) Uiso 1 4 d . . .
OW2 O 0.8987(3) 0.27915(19) 0.3022(4) 0.0573(7) Uani 1 4 d . . .
H1W2 H 0.988(5) 0.308(2) 0.394(5) 0.029(10) Uiso 1 4 d . . .
H2W2 H 0.799(9) 0.285(3) 0.292(8) 0.072(15) Uiso 1 4 d . . .
O11 O 0.6929(2) 0.13536(10) 0.0774(2) 0.0313(3) Uani 1 4 d . . .
O12 O 0.9511(2) 0.04893(12) 0.2218(3) 0.0359(3) Uani 1 4 d . . .
C1 C 0.7707(2) 0.07007(11) 0.1867(2) 0.0219(3) Uani 1 4 d . . .
C2 C 0.6468(3) 0.01771(11) 0.2792(3) 0.0244(3) Uani 1 4 d . . .
H2A H 0.717(4) 0.0074(18) 0.412(4) 0.020(6) Uiso 1 4 d . . .
H2B H 0.625(4) -0.0432(19) 0.223(4) 0.026(6) Uiso 1 4 d . . .
C3 C 0.4450(3) 0.05959(12) 0.2543(3) 0.0242(3) Uani 1 4 d . . .
H3A H 0.361(6) 0.021(3) 0.311(5) 0.054(10) Uiso 1 4 d . . .
H3B H 0.367(5) 0.073(2) 0.116(5) 0.044(9) Uiso 1 4 d . . .
C4 C 0.4596(2) 0.14720(11) 0.3600(3) 0.0221(3) Uani 1 4 d . . .
O41 O 0.6200(2) 0.17060(13) 0.4948(3) 0.0383(4) Uani 1 4 d . . .
O42 O 0.3054(2) 0.19658(8) 0.3125(3) 0.0278(3) Uani 1 4 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
Cd O42 2.2556(15) 1_655 ?
Cd OW2 2.298(2) . ?
Cd O11 2.3080(14) . ?
Cd OW1 2.3091(16) . ?
Cd O41 2.3801(16) 4_665 ?
Cd O42 2.4874(14) 4_665 ?
Cd O12 2.5178(17) . ?
Cd C1 2.7557(16) . ?
OW1 H1W1 0.79(4) . ?
OW1 H2W1 0.90(4) . ?
OW2 H1W2 0.85(3) . ?
OW2 H2W2 0.69(6) . ?
O11 C1 1.258(2) . ?
O12 C1 1.257(2) . ?
C1 C2 1.509(2) . ?
C2 C3 1.520(3) . ?
C2 H2A 0.91(3) . ?
C2 H2B 1.00(3) . ?
C3 C4 1.513(2) . ?
C3 H3A 1.02(4) . ?
C3 H3B 0.96(3) . ?
C4 O41 1.249(2) . ?
C4 O42 1.268(2) . ?
O41 Cd 2.3801(16) 4_566 ?
O42 Cd 2.2556(15) 1_455 ?
O42 Cd 2.4874(14) 4_566 ?
