#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011679.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_2011679
loop_
_publ_author_name
'Hao, Qingli'
'Yang, Xujie'
'Jian, Fangfang'
'Lu, Lude'
'Wang, Xin'
'Abdul Razak, Ibrahim'
'Chantrapromma, Suchada'
'Fun, Hoong-Kun'
_publ_section_title
;
Bis(O,O'-diisopropyldithiophosphato-S,S')(1,10-phenanthroline)
metal(II) complexes:  [M{(iPr-dtp)~2~}(phen)] [ M = Cd(II), Fe(II);
phen = 1,10-phenanthroline; dtp = dialkyldithiophosphate]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              42
_journal_page_last               44
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe(C12 H8 N2 )(C6 H14 O2 PS2 )2 ]'
_chemical_formula_moiety         'C24 H36 Fe N2 O4 P2 S4'
_chemical_formula_sum            'C24 H36 Fe N2 O4 P2 S4'
_chemical_formula_weight         662.58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5761(2)
_cell_length_b                   18.80150(10)
_cell_length_c                   14.7098(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3201.56(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.375
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Fe1 .0000 .31194(5) .2500 .0409(4) Uani d S 1 . . Fe
P1 -.20786(13) .38234(8) .33768(12) .0525(5) Uani d . 1 . . P
S1 -.09554(14) .32606(10) .40749(11) .0665(6) Uani d . 1 . . S
S2 -.15747(14) .39888(8) .21160(11) .0565(5) Uani d . 1 . . S
O1 -.3302(4) .3447(2) .3283(3) .0734(13) Uani d . 1 . . O
O2 -.2469(5) .4532(3) .3844(4) .0915(16) Uani d . 1 . . O
N1 -.1036(4) .2188(2) .2085(3) .0421(11) Uani d . 1 . . N
C1 -.3890(6) .3155(4) .4078(5) .073(2) Uani d . 1 . . C
H1A -.3406 .3229 .4616 .088 Uiso calc R 1 . . H
C2 -.3979(11) .2369(5) .3890(9) .172(6) Uani d . 1 . . C
H2A -.3219 .2175 .3810 .258 Uiso calc R 1 . . H
H2B -.4424 .2294 .3348 .258 Uiso calc R 1 . . H
H2C -.4351 .2138 .4394 .258 Uiso calc R 1 . . H
C3 -.5002(8) .3518(6) .4210(9) .170(6) Uani d . 1 . . C
H3A -.4869 .4016 .4316 .254 Uiso calc R 1 . . H
H3B -.5393 .3316 .4725 .254 Uiso calc R 1 . . H
H3C -.5470 .3461 .3677 .254 Uiso calc R 1 . . H
C4 -.1777(9) .5052(5) .4270(7) .111(3) Uani d . 1 . . C
H4A -.1413 .4809 .4785 .133 Uiso calc R 1 . . H
C5 -.2635(9) .5568(5) .4693(7) .133(4) Uani d . 1 . . C
H5A -.3233 .5305 .4997 .199 Uiso calc R 1 . . H
H5B -.2971 .5858 .4225 .199 Uiso calc R 1 . . H
H5C -.2243 .5866 .5123 .199 Uiso calc R 1 . . H
C6 -.0844(9) .5382(5) .3782(7) .122(3) Uani d . 1 . . C
H6A -.0346 .5022 .3538 .183 Uiso calc R 1 . . H
H6B -.0412 .5681 .4188 .183 Uiso calc R 1 . . H
H6C -.1151 .5665 .3295 .183 Uiso calc R 1 . . H
C7 -.0553(5) .1550(3) .2279(3) .0401(13) Uani d . 1 . . C
C8 -.2059(5) .2191(3) .1679(4) .0551(16) Uani d . 1 . . C
H8A -.2396 .2626 .1538 .066 Uiso calc R 1 . . H
C9 -.2650(6) .1570(4) .1455(5) .0695(19) Uani d . 1 . . C
H9A -.3362 .1594 .1163 .083 Uiso calc R 1 . . H
C10 -.2184(6) .0932(4) .1662(5) .069(2) Uani d . 1 . . C
H10A -.2580 .0516 .1524 .083 Uiso calc R 1 . . H
C11 -.1104(5) .0901(3) .2085(4) .0553(17) Uani d . 1 . . C
C12 -.0522(6) .0249(3) .2310(6) .079(2) Uani d . 1 . . C
H12A -.0882 -.0183 .2187 .095 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 .0367(6) .0294(6) .0565(8) .000 -.0014(5) .000
P1 .0440(9) .0387(8) .0749(12) .0048(7) .0108(8) -.0026(7)
S1 .0557(10) .0902(14) .0537(10) .0231(9) .0040(8) .0049(9)
S2 .0543(9) .0430(9) .0723(12) .0107(8) -.0042(8) .0077(7)
O1 .050(2) .078(3) .093(3) -.009(2) .003(3) .019(3)
O2 .092(4) .059(3) .124(4) .010(3) .023(3) -.019(3)
N1 .038(2) .033(2) .055(3) -.001(2) -.002(2) .001(2)
C1 .054(4) .085(5) .080(5) -.002(4) .012(4) .016(4)
C2 .189(12) .091(7) .236(14) -.060(8) .110(10) -.003(8)
C3 .109(8) .152(10) .248(15) .051(8) .101(9) .081(10)
C4 .104(7) .089(6) .140(8) -.004(6) .005(7) -.059(6)
C5 .182(10) .081(6) .135(8) .021(7) .046(7) -.046(6)
C6 .108(8) .083(6) .174(10) .007(6) -.004(7) -.032(7)
C7 .046(3) .029(3) .046(3) -.005(3) .011(3) -.003(2)
C8 .050(4) .055(4) .061(4) -.008(3) -.009(3) .000(3)
C9 .049(4) .080(5) .080(5) -.021(4) -.009(4) -.012(4)
C10 .069(5) .052(4) .086(5) -.026(4) .007(4) -.014(3)
C11 .059(4) .035(3) .072(4) -.011(3) .021(3) -.009(3)
C12 .090(5) .025(3) .123(7) -.009(3) .036(5) -.004(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N1 . 2.209(4) ?
Fe1 N1 3 2.209(4) ?
Fe1 S2 . 2.513(2) ?
Fe1 S2 3 2.5127(16) ?
Fe1 S1 . 2.581(2) ?
Fe1 S1 3 2.5808(17) ?
P1 O2 . 1.566(5) ?
P1 O1 . 1.589(4) ?
P1 S1 . 1.966(2) ?
P1 S2 . 1.969(2) ?
O1 C1 . 1.460(8) ?
O2 C4 . 1.412(9) ?
N1 C8 . 1.327(7) ?
N1 C7 . 1.354(6) ?
C1 C3 . 1.470(10) ?
C1 C2 . 1.506(11) ?
C4 C6 . 1.438(11) ?
C4 C5 . 1.520(11) ?
C7 C11 . 1.406(7) ?
C7 C7 3 1.435(11) ?
C8 C9 . 1.393(8) ?
C9 C10 . 1.349(9) ?
C10 C11 . 1.398(9) ?
C11 C12 . 1.438(8) ?
C12 C12 3 1.331(15) ?