#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101207.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_8101207
loop_
_publ_author_name
'Hauptmann, Ralf'
'Kondo, Mitsuru'
'Kitagawa, Susumu'
_publ_section_title
;
Crystal structure of bis(4-aminobenzoato)aquacadmium dihydrate, [Cd
(H₂NC₆H₄COO)₂(H₂O)]ₙ · 2nH₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              169
_journal_page_last               170
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     '[Cd(p-H2 N C6 H4 C O O)2(H2 O)]n . 2nH2O'
_chemical_formula_sum            'C28 H36 Cd2 N4 O14'
_chemical_formula_weight         877.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.295(1)
_cell_angle_beta                 100.153(1)
_cell_angle_gamma                112.072(4)
_cell_formula_units_Z            1
_cell_length_a                   6.2028(7)
_cell_length_b                   8.253(1)
_cell_length_c                   17.592(2)
_cell_measurement_temperature    273.2
_cell_volume                     811.6(2)
_exptl_crystal_density_diffrn    1.795
_refine_ls_R_factor_obs          0.0444
_cod_database_code               8101207
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd(1) Cd 0.07660(3) 0.25000(3) 0.24999(1) 0.03071(5) Uani 1.00 d . . .
O(1) O 0.2037(3) 0.5062(3) 0.3420(1) 0.0342(5) Uani 1.00 d . . .
O(2) O 0.4831(4) 0.4196(3) 0.3201(1) 0.0464(6) Uani 1.00 d . . .
O(3) O -0.1443(4) -0.0060(3) 0.1580(1) 0.0342(5) Uani 1.00 d . . .
O(4) O 0.2437(4) 0.0799(3) 0.1800(1) 0.0479(6) Uani 1.00 d . . .
O(5) O -0.2927(5) 0.2498(5) 0.2500(2) 0.0987(9) Uani 1.00 d . . .
O(6) O 0.9104(7) 0.2336(5) 0.7188(2) 0.093(1) Uani 1.00 d . . .
O(7) O 0.4572(6) 0.2667(5) 0.7815(2) 0.094(1) Uani 1.00 d . . .
N(1) N 0.9999(4) 0.9349(3) 0.6481(1) 0.0384(6) Uani 1.00 d . . .
N(2) N -0.0833(5) -0.4348(3) -0.1484(1) 0.0385(6) Uani 1.00 d . . .
C(1) C 0.4159(5) 0.5189(4) 0.3594(2) 0.0291(6) Uani 1.00 d . . .
C(2) C 0.5840(5) 0.6442(3) 0.4295(1) 0.0262(6) Uani 1.00 d . . .
C(3) C 0.5068(5) 0.7501(4) 0.4733(2) 0.0338(7) Uani 1.00 d . . .
C(4) C 0.6474(5) 0.8520(4) 0.5440(2) 0.0367(7) Uani 1.00 d . . .
C(5) C 0.8675(5) 0.8475(4) 0.5721(2) 0.0307(6) Uani 1.00 d . . .
C(6) C 0.9507(5) 0.7459(4) 0.5272(2) 0.0349(7) Uani 1.00 d . . .
C(7) C 0.8099(5) 0.6453(4) 0.4572(2) 0.0333(7) Uani 1.00 d . . .
C(8) C 0.0383(5) -0.0188(4) 0.1404(2) 0.0287(6) Uani 1.00 d . . .
C(9) C 0.0103(5) -0.1441(3) 0.0704(1) 0.0264(6) Uani 1.00 d . . .
C(10) C -0.2156(5) -0.2500(4) 0.0269(2) 0.0332(7) Uani 1.00 d . . .
C(11) C -0.2483(5) -0.3517(4) -0.0438(2) 0.0370(7) Uani 1.00 d . . .
C(12) C -0.0524(5) -0.3481(4) -0.0724(2) 0.0305(6) Uani 1.00 d . . .
C(13) C 0.1761(5) -0.2459(4) -0.0273(2) 0.0344(7) Uani 1.00 d . . .
C(14) C 0.2073(5) -0.1453(4) 0.0431(2) 0.0337(7) Uani 1.00 d . . .
H(1) H 0.3559 0.7542 0.4546 0.0409 Uiso 1.00 calc . . .
H(2) H 0.5951 0.9261 0.5738 0.0440 Uiso 1.00 calc . . .
H(3) H 1.1037 0.7450 0.5457 0.0409 Uiso 1.00 calc . . .
H(4) H 0.8658 0.5759 0.4270 0.0406 Uiso 1.00 calc . . .
H(5) H 0.9441 1.0043 0.6789 0.0459 Uiso 1.00 calc . . .
H(6) H 1.1450 0.9233 0.6690 0.0459 Uiso 1.00 calc . . .
H(7) H -0.3514 -0.2521 0.0452 0.0377 Uiso 1.00 calc . . .
H(8) H -0.4037 -0.4212 -0.0717 0.0436 Uiso 1.00 calc . . .
H(9) H 0.3105 -0.2479 -0.0455 0.0412 Uiso 1.00 calc . . .
H(10) H 0.3635 -0.0771 0.0734 0.0396 Uiso 1.00 calc . . .
H(11) H -0.2402 -0.4957 -0.1803 0.0462 Uiso 1.00 calc . . .
H(12) H 0.0507 -0.4326 -0.1677 0.0462 Uiso 1.00 calc . . .
H(13) H -0.4121 0.1874 0.2174 0.0348 Uiso 1.00 calc . . .
H(14) H -0.3094 0.3501 0.2787 0.0348 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd(1) O(1) 2.344(2) . . yes
Cd(1) O(2) 2.415(2) . . yes
Cd(1) O(3) 2.343(2) . . yes
Cd(1) O(4) 2.418(3) . . yes
Cd(1) O(5) 2.290(3) . . yes
Cd(1) N(1) 2.435(3) . 2_666 yes
Cd(1) N(2) 2.431(3) . 2_555 yes
O(1) C(1) 1.260(4) . . yes
O(2) C(1) 1.263(4) . . yes
O(3) C(8) 1.265(4) . . yes
O(4) C(8) 1.263(3) . . yes
N(1) C(5) 1.417(3) . . yes
N(2) C(12) 1.413(4) . . yes
C(1) C(2) 1.492(4) . . yes
C(2) C(3) 1.389(4) . . yes
C(2) C(7) 1.396(4) . . yes
C(3) C(4) 1.388(4) . . yes
C(4) C(5) 1.383(4) . . yes
C(5) C(6) 1.401(4) . . yes
C(6) C(7) 1.376(4) . . yes
C(8) C(9) 1.487(4) . . yes
C(9) C(10) 1.384(4) . . yes
C(9) C(14) 1.393(4) . . yes
C(10) C(11) 1.387(4) . . yes
C(11) C(12) 1.386(4) . . yes
C(12) C(13) 1.398(4) . . yes
C(13) C(14) 1.378(4) . . yes
