#------------------------------------------------------------------------------
#$Date: 2017-07-12 20:01:09 +0200 (Wed 12 de Jul de 2017) $
#$Revision: 198679 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101001.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_8101001
loop_
_publ_author_name
'Shan, Yongkui'
'Huang, Songping D.'
_publ_section_title
;
Crystal structure of bis(R-(+)-1-phenylethylammonium) 
tetraaquatrioxolatodiferrate, 
[C₆H₅CH(CH₃)NH₃]₂[Fe₂(C₂O₄)₃(H₂O)₄]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              373
_journal_page_last               374
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '[C6 H5 CH(CH3)NH3]2 [Fe2 (C2 O4)3 (H2 O)4]'
_chemical_formula_sum            'C11 H16 Fe N O8'
_chemical_formula_weight         346.10
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.105(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0473(9)
_cell_length_b                   7.5605(6)
_cell_length_c                   17.162(1)
_cell_measurement_temperature    296.7
_cell_volume                     1433.4(2)
_diffrn_ambient_temperature      296(1)
_exptl_crystal_density_diffrn    1.604
_cod_depositor_comments
;
 Marking atoms 'C(11)' and 'C(12)' as having full occupancies ('1.000') instead
 of partial ones ('0.500') after consulting the original publication.

 Antanas Vaitkus,
 2017-07-12

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               8101001
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'1/2+x,1/2+y,  +z'
'  -x,  +y,  -z'
'1/2-x,1/2+y,  -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_attached_hydrogens
Fe 0.20963(6) 0.0104 0.40933(4) 0.0258(2) 1.000 . Uani d ? 0
O(1) 0.3326(8) -0.171(1) 0.3575(6) 0.034(2) 1.000 . Uani d ? 0
O(2) 0.5064(7) -0.170(1) 0.2906(5) 0.033(2) 1.000 . Uani d ? 0
O(3) 0.5072(9) 0.184(1) 0.2882(6) 0.046(3) 1.000 . Uani d ? 0
O(4) 0.3306(7) 0.1863(9) 0.3531(5) 0.026(2) 1.000 . Uani d ? 0
O(5) 0.3138(3) 0.007(1) 0.5137(2) 0.036(1) 1.000 . Uani d ? 2
O(6) 0.1018(3) 0.005(1) 0.3076(2) 0.035(1) 1.000 . Uani d ? 2
O(7) 0.0817(7) -0.170(1) 0.4636(5) 0.024(2) 1.000 . Uani d ? 0
O(8) 0.0866(9) 0.185(1) 0.4634(6) 0.030(2) 1.000 . Uani d ? 0
N 0.7470(4) 0.008(2) 0.2834(3) 0.030(1) 1.000 . Uani d ? 0
C(1) 0.770(1) -0.126(1) 0.1535(6) 0.039(2) 1.000 . Uani d ? 0
C(2) 0.6514(9) -0.173(1) 0.1338(5) 0.063(3) 1.000 . Uani d ? 0
C(3) 0.630(2) -0.316(2) 0.0851(6) 0.104(5) 1.000 . Uani d ? 0
C(4) 0.720(2) -0.405(2) 0.0524(7) 0.113(6) 1.000 . Uani d ? 0
C(5) 0.838(2) -0.365(2) 0.0710(8) 0.115(6) 1.000 . Uani d ? 0
C(6) 0.861(1) -0.228(2) 0.1216(5) 0.071(3) 1.000 . Uani d ? 0
C(7) 0.7965(6) 0.030(2) 0.2032(4) 0.035(2) 1.000 . Uani d ? 0
C(8) 0.751(1) 0.202(1) 0.1676(8) 0.050(3) 1.000 . Uani d ? 0
C(9) 0.416(1) -0.093(1) 0.3237(7) 0.024(3) 1.000 . Uani d ? 0
C(10) 0.426(1) 0.114(2) 0.3218(7) 0.027(3) 1.000 . Uani d ? 0
C(11) 0.0000 -0.087(2) 0.5000 0.027(4) 1.000 ST Uani d ? 0
C(12) 0.0000 0.118(2) 0.5000 0.018(4) 1.000 ST Uani d ? 0
H(1) 0.5853 -0.1067 0.1537 0.076 1.000 . Uiso c ? 0
H(2) 0.5492 -0.3506 0.0750 0.125 1.000 . Uiso c ? 0
H(3) 0.7021 -0.4958 0.0160 0.136 1.000 . Uiso c ? 0
H(4) 0.9025 -0.4316 0.0492 0.138 1.000 . Uiso c ? 0
H(5) 0.9430 -0.2025 0.1351 0.085 1.000 . Uiso c ? 0
H(6) 0.8820 0.0382 0.2077 0.042 1.000 . Uiso c ? 0
H(7) 0.7833 0.2149 0.1165 0.060 1.000 . Uiso c ? 0
H(8) 0.7770 0.2988 0.1989 0.060 1.000 . Uiso c ? 0
H(9) 0.6653 0.2006 0.1651 0.060 1.000 . Uiso c ? 0
H(10) 0.6665 0.0204 0.2840 0.048 1.000 . Uiso c ? 0
H(11) 0.7700 -0.0796 0.3145 0.048 1.000 . Uiso c ? 0
H(12) 0.7690 0.0963 0.3170 0.048 1.000 . Uiso c ? 0
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
Fe O(1) 2.127(8) . . yes
Fe O(4) 2.118(7) . . yes
Fe O(5) 2.128(4) . . yes
Fe O(6) 2.112(4) . . yes
Fe O(7) 2.175(8) . . yes
Fe O(8) 2.112(9) . . yes
O(1) C(9) 1.24(1) . . yes
O(2) C(9) 1.29(1) . . yes
O(3) C(10) 1.20(2) . . yes
O(4) C(10) 1.30(1) . . yes
O(7) C(11) 1.26(1) . . yes
O(8) C(12) 1.25(1) . . yes
N C(7) 1.491(8) . . yes
N H(10) 0.89 . . no
N H(11) 0.89 . . no
N H(12) 0.92 . . no
C(1) C(2) 1.40(1) . . yes
C(1) C(6) 1.39(1) . . yes
C(1) C(7) 1.48(2) . . yes
C(2) C(3) 1.38(2) . . yes
C(2) H(1) 0.95 . . no
C(3) C(4) 1.32(2) . . yes
C(3) H(2) 0.95 . . no
C(4) C(5) 1.38(2) . . yes
C(4) H(3) 0.95 . . no
C(5) C(6) 1.38(2) . . yes
C(5) H(4) 0.95 . . no
C(6) H(5) 0.95 . . no
C(7) C(8) 1.53(2) . . yes
C(7) H(6) 0.95 . . no
C(8) H(7) 0.95 . . no
C(8) H(8) 0.95 . . no
C(8) H(9) 0.95 . . no
C(9) C(10) 1.565(8) . . yes
C(11) C(12) 1.55(1) . . yes
