#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:32:49 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180107 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100529.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_7100529
loop_
_publ_author_name
'Srinivasan Natarajan'
'Giridhar Madras'
'Partha Mahata'
'Gopinathan Sankar'
_publ_section_title
;
A Porous Sheet 4f-3d Mixed-Metal Pyridine
Dicarboxylate: Synthesis, Structure, Photophysical Properties and its
Transformation to a Perovskite Oxide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509623e
_journal_year                    2005
_chemical_formula_sum            'C22 H24 Cd F6 N2 O4 S2'
_chemical_formula_weight         670.95
_chemical_melting_point          429.6(15)
_chemical_name_common            Cd(tta)2tmed
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.582(5)
_cell_length_b                   8.335(2)
_cell_length_c                   18.610(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2724.4(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.636
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '155-158C' was changed to '429.6(15)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cd1 Cd 0.755140(16) 0.11230(4) 0.115832(16) 0.03791(16) Uani 1 1 d . . .
F1 F 1.0063(3) -0.0168(9) 0.2069(3) 0.150(3) Uani 1 1 d . . .
F2 F 1.0440(2) -0.1372(9) 0.1173(2) 0.147(3) Uani 1 1 d . . .
F3 F 0.9853(3) -0.2464(9) 0.1954(4) 0.188(4) Uani 1 1 d . . .
F4 F 0.5969(2) -0.2461(5) 0.2574(2) 0.0899(12) Uani 1 1 d . . .
F5 F 0.4974(2) -0.1027(7) 0.2494(3) 0.125(2) Uani 1 1 d . . .
F6 F 0.5939(3) -0.0244(7) 0.3112(2) 0.1156(16) Uani 1 1 d . . .
S1 S 0.75060(10) -0.2110(2) -0.11491(8) 0.0766(5) Uani 1 1 d . . .
S2 S 0.54139(9) 0.3162(2) -0.04719(8) 0.0660(4) Uani 1 1 d . . .
O1 O 0.86616(18) -0.0052(4) 0.15688(16) 0.0509(8) Uani 1 1 d . . .
O2 O 0.77473(19) -0.0627(5) 0.02427(18) 0.0529(8) Uani 1 1 d . . .
O3 O 0.67667(17) -0.0231(4) 0.18677(17) 0.0506(8) Uani 1 1 d . . .
O4 O 0.64267(18) 0.1807(5) 0.06086(18) 0.0535(8) Uani 1 1 d . . .
N1 N 0.7631(2) 0.3266(5) 0.2015(2) 0.0540(10) Uani 1 1 d . . .
N2 N 0.8094(3) 0.3261(6) 0.0485(2) 0.0583(11) Uani 1 1 d . . .
C1 C 0.9115(2) -0.0817(5) 0.1194(2) 0.0421(10) Uani 1 1 d . . .
C2 C 0.9027(3) -0.1401(6) 0.0499(3) 0.0470(11) Uani 1 1 d . . .
H2 H 0.9445 -0.1893 0.0304 0.109(6) Uiso 1 1 calc R . .
C3 C 0.8351(3) -0.1306(5) 0.0067(2) 0.0409(10) Uani 1 1 d . . .
C4 C 0.9881(3) -0.1175(7) 0.1580(3) 0.0563(13) Uani 1 1 d . . .
C5 C 0.8332(3) -0.2105(5) -0.0645(2) 0.0450(10) Uani 1 1 d . . .
C6 C 0.6049(3) -0.0113(6) 0.1862(2) 0.0459(10) Uani 1 1 d . . .
C7 C 0.5556(3) 0.0636(6) 0.1387(3) 0.0479(10) Uani 1 1 d . . .
H7 H 0.5040 0.0575 0.1476 0.109(6) Uiso 1 1 calc R . .
C8 C 0.5761(2) 0.1507(5) 0.0765(2) 0.0416(9) Uani 1 1 d . . .
C9 C 0.5721(3) -0.0961(7) 0.2504(3) 0.0646(15) Uani 1 1 d . . .
C10 C 0.5153(3) 0.2113(5) 0.0271(3) 0.0465(10) Uani 1 1 d . . .
C11 C 0.8978(3) -0.3012(5) -0.0986(2) 0.0432(10) Uani 1 1 d . . .
H11 H 0.9475 -0.3186 -0.0809 0.109(6) Uiso 1 1 calc R . .
C12 C 0.8600(4) -0.3543(9) -0.1679(3) 0.0747(18) Uani 1 1 d . . .
H12 H 0.8864 -0.4127 -0.2013 0.109(6) Uiso 1 1 calc R . .
C13 C 0.7882(4) -0.3159(8) -0.1801(3) 0.0670(15) Uani 1 1 d . . .
H13 H 0.7607 -0.3452 -0.2220 0.109(6) Uiso 1 1 calc R . .
C14 C 0.4337(3) 0.1931(6) 0.0298(3) 0.0519(12) Uani 1 1 d . . .
H14 H 0.4080 0.1388 0.0650 0.109(6) Uiso 1 1 calc R . .
C15 C 0.3996(3) 0.2742(7) -0.0316(4) 0.0728(17) Uani 1 1 d . . .
H15 H 0.3472 0.2801 -0.0404 0.109(6) Uiso 1 1 calc R . .
C16 C 0.4503(4) 0.3422(8) -0.0764(4) 0.0700(16) Uani 1 1 d . . .
H16 H 0.4358 0.3969 -0.1184 0.109(6) Uiso 1 1 calc R . .
C17 C 0.6857(4) 0.3830(8) 0.2168(4) 0.083(2) Uani 1 1 d . . .
H17A H 0.6894 0.4731 0.2489 0.109(6) Uiso 1 1 calc R . .
H17B H 0.6582 0.2979 0.2388 0.109(6) Uiso 1 1 calc R . .
H17C H 0.6594 0.4145 0.1728 0.109(6) Uiso 1 1 calc R . .
C18 C 0.8014(4) 0.2771(9) 0.2696(4) 0.089(2) Uani 1 1 d . . .
H18A H 0.8535 0.2506 0.2616 0.109(6) Uiso 1 1 calc R . .
H18B H 0.7761 0.1850 0.2881 0.109(6) Uiso 1 1 calc R . .
H18C H 0.7997 0.3634 0.3036 0.109(6) Uiso 1 1 calc R . .
C19 C 0.8065(5) 0.4548(8) 0.1682(4) 0.096(2) Uani 1 1 d . . .
H19A H 0.7951 0.5556 0.1914 0.109(6) Uiso 1 1 calc R . .
H19B H 0.8604 0.4338 0.1770 0.109(6) Uiso 1 1 calc R . .
C20 C 0.7911(5) 0.4721(8) 0.0908(4) 0.088(2) Uani 1 1 d . . .
H20A H 0.8205 0.5616 0.0736 0.109(6) Uiso 1 1 calc R . .
H20B H 0.7376 0.4977 0.0821 0.109(6) Uiso 1 1 calc R . .
C21 C 0.8923(4) 0.3081(9) 0.0434(5) 0.090(2) Uani 1 1 d . . .
H21A H 0.9027 0.2214 0.0113 0.109(6) Uiso 1 1 calc R . .
H21B H 0.9150 0.2854 0.0902 0.109(6) Uiso 1 1 calc R . .
H21C H 0.9133 0.4056 0.0254 0.109(6) Uiso 1 1 calc R . .
C22 C 0.7740(5) 0.3364(10) -0.0239(4) 0.097(3) Uani 1 1 d . . .
H22A H 0.7982 0.4196 -0.0503 0.109(6) Uiso 1 1 calc R . .
H22B H 0.7209 0.3606 -0.0209 0.109(6) Uiso 1 1 calc R . .
H22C H 0.7797 0.2357 -0.0482 0.109(6) Uiso 1 1 calc R . .
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
Cd1 O3 2.255(3) . ?
Cd1 O4 2.258(3) . ?
Cd1 O2 2.281(3) . ?
Cd1 O1 2.284(3) . ?
Cd1 N1 2.393(4) . ?
Cd1 N2 2.401(4) . ?
F1 C4 1.267(7) . ?
F2 C4 1.279(7) . ?
F3 C4 1.282(8) . ?
F4 C9 1.328(7) . ?
F5 C9 1.313(7) . ?
F6 C9 1.321(8) . ?
S1 C13 1.658(6) . ?
S1 C5 1.693(5) . ?
S2 C16 1.682(6) . ?
S2 C10 1.717(5) . ?
O1 C1 1.257(5) . ?
O2 C3 1.259(6) . ?
O3 C6 1.266(6) . ?
O4 C8 1.245(5) . ?
N1 C19 1.467(8) . ?
N1 C18 1.467(8) . ?
N1 C17 1.480(8) . ?
N2 C22 1.461(8) . ?
N2 C21 1.473(7) . ?
N2 C20 1.493(9) . ?
C1 C2 1.383(7) . ?
C1 C4 1.526(7) . ?
C2 C3 1.407(7) . ?
C3 C5 1.482(6) . ?
C5 C11 1.526(6) . ?
C6 C7 1.361(6) . ?
C6 C9 1.524(7) . ?
C7 C8 1.426(7) . ?
C8 C10 1.468(6) . ?
C10 C14 1.444(7) . ?
C11 C12 1.492(7) . ?
C12 C13 1.312(10) . ?
C14 C15 1.436(8) . ?
C15 C16 1.369(10) . ?
C19 C20 1.461(11) . ?
