#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100677.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_4100677
loop_
_publ_author_name
' Toshiya Hozumi '
' Kazuhito Hashimoto '
' Ohkoshi Shin-ichi '
_publ_section_title
;
Electrochemical synthesis, crystal structure, and photomagnetic properties
 of a three-dimensional cyano-bridged copper-molybdenum complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0443777
_journal_year                    2005
_chemical_formula_sum            'C44 H64 Ir4 O12 P2 Pt2'
_chemical_formula_weight         2005.87
_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                101.230(2)
_cell_angle_beta                 94.949(2)
_cell_angle_gamma                91.420(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6678(11)
_cell_length_b                   14.6290(18)
_cell_length_c                   22.004(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2724.1(6)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    2.445
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4100677
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_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
Pt1 Pt 0.74309(7) 0.28417(4) 0.08018(3) 0.03399(17) Uani 1 1 d . . .
Pt2 Pt 0.72167(7) 0.28647(4) 0.36394(3) 0.03394(17) Uani 1 1 d . . .
Ir1 Ir 0.67114(7) 0.41230(4) 0.18232(3) 0.03182(16) Uani 1 1 d . . .
Ir2 Ir 0.82284(6) 0.41047(4) 0.29506(3) 0.03130(16) Uani 1 1 d . . .
Ir3 Ir 0.58932(7) 0.28003(4) 0.24507(3) 0.03422(17) Uani 1 1 d . . .
Ir4 Ir 0.87000(7) 0.27357(5) 0.19758(3) 0.03549(17) Uani 1 1 d . . .
P1 P 0.7567(4) 0.2425(3) -0.02564(19) 0.0347(9) Uani 1 1 d . . .
P2 P 0.6993(4) 0.2466(3) 0.4591(2) 0.0362(9) Uani 1 1 d . . .
O10 O 0.4369(17) 0.5449(11) 0.2378(7) 0.074(4) Uani 1 1 d . . .
O11 O 0.873(2) 0.5535(13) 0.1381(8) 0.096(6) Uani 1 1 d . . .
O12 O 0.4246(13) 0.3528(11) 0.0719(6) 0.063(4) Uani 1 1 d . . .
O20 O 1.0949(15) 0.5269(10) 0.2702(7) 0.068(4) Uani 1 1 d . . .
O21 O 0.6594(18) 0.5645(12) 0.3738(7) 0.083(5) Uani 1 1 d . . .
O22 O 1.0525(14) 0.3466(11) 0.3901(7) 0.068(4) Uani 1 1 d . . .
O30 O 0.380(2) 0.1652(13) 0.1389(8) 0.101(6) Uani 1 1 d . . .
O31 O 0.3313(16) 0.3806(13) 0.3124(8) 0.084(5) Uani 1 1 d . . .
O32 O 0.651(2) 0.0942(9) 0.2837(7) 0.086(5) Uani 1 1 d . . .
O40 O 1.051(2) 0.1588(13) 0.2784(9) 0.105(6) Uani 1 1 d . . .
O41 O 1.1556(16) 0.3631(13) 0.1564(7) 0.086(5) Uani 1 1 d . . .
O42 O 0.758(2) 0.0928(10) 0.1105(7) 0.080(5) Uani 1 1 d . . .
C10 C 0.525(2) 0.4955(13) 0.2161(8) 0.045(4) Uani 1 1 d . . .
C11 C 0.797(2) 0.5000(14) 0.1538(8) 0.048(4) Uani 1 1 d . . .
C12 C 0.5475(19) 0.3549(12) 0.0991(8) 0.045(4) Uani 1 1 d . . .
C20 C 0.994(2) 0.4834(13) 0.2801(8) 0.045(4) Uani 1 1 d . . .
C21 C 0.7215(18) 0.5037(13) 0.3455(8) 0.043(4) Uani 1 1 d . . .
C22 C 0.927(2) 0.3497(16) 0.3632(9) 0.061(6) Uani 1 1 d . . .
C30 C 0.458(2) 0.2073(14) 0.1762(9) 0.055(5) Uani 1 1 d . . .
C31 C 0.425(2) 0.3421(14) 0.2870(8) 0.049(4) Uani 1 1 d . . .
C32 C 0.637(2) 0.1723(13) 0.2875(7) 0.049(5) Uani 1 1 d . . .
C40 C 0.980(2) 0.1994(15) 0.2457(10) 0.062(5) Uani 1 1 d . . .
C41 C 1.051(2) 0.3275(14) 0.1708(8) 0.050(5) Uani 1 1 d . . .
C42 C 0.780(3) 0.1713(12) 0.1267(9) 0.058(5) Uani 1 1 d . . .
C50 C 0.700(2) 0.3426(14) -0.0645(8) 0.055(5) Uani 1 1 d . . .
C51 C 0.627(2) 0.1355(14) -0.0646(10) 0.061(5) Uani 1 1 d . . .
C52 C 0.970(2) 0.2176(14) -0.0375(8) 0.050(5) Uani 1 1 d . . .
C53 C 1.067(2) 0.3121(19) -0.0198(11) 0.083(8) Uani 1 1 d . . .
H53A H 1.1755 0.2999 -0.0183 0.125 Uiso 1 1 calc R . .
H53B H 1.0432 0.3450 0.0202 0.125 Uiso 1 1 calc R . .
H53C H 1.0423 0.3494 -0.0504 0.125 Uiso 1 1 calc R . .
C54 C 1.031(2) 0.1563(17) 0.0087(10) 0.071(6) Uani 1 1 d . . .
H54A H 0.9701 0.0988 0.0011 0.106 Uiso 1 1 calc R . .
H54B H 1.0229 0.1889 0.0505 0.106 Uiso 1 1 calc R . .
H54C H 1.1373 0.1434 0.0030 0.106 Uiso 1 1 calc R . .
C55 C 1.002(3) 0.1684(19) -0.1036(10) 0.085(8) Uani 1 1 d . . .
H55A H 1.1114 0.1655 -0.1062 0.127 Uiso 1 1 calc R . .
H55B H 0.9576 0.2028 -0.1334 0.127 Uiso 1 1 calc R . .
H55C H 0.9555 0.1064 -0.1124 0.127 Uiso 1 1 calc R . .
C56 C 0.694(3) 0.0476(16) -0.0472(11) 0.083(7) Uani 1 1 d . . .
H56A H 0.7357 0.0611 -0.0044 0.124 Uiso 1 1 calc R . .
H56B H 0.7752 0.0271 -0.0731 0.124 Uiso 1 1 calc R . .
H56C H 0.6140 -0.0006 -0.0531 0.124 Uiso 1 1 calc R . .
C57 C 0.604(3) 0.1203(15) -0.1366(9) 0.073(7) Uani 1 1 d . . .
H57A H 0.7002 0.1045 -0.1536 0.109 Uiso 1 1 calc R . .
H57B H 0.5688 0.1766 -0.1487 0.109 Uiso 1 1 calc R . .
H57C H 0.5277 0.0706 -0.1523 0.109 Uiso 1 1 calc R . .
C58 C 0.472(2) 0.1455(17) -0.0351(11) 0.080(7) Uani 1 1 d . . .
H58A H 0.4006 0.0956 -0.0557 0.120 Uiso 1 1 calc R . .
H58B H 0.4294 0.2042 -0.0393 0.120 Uiso 1 1 calc R . .
H58C H 0.4890 0.1431 0.0083 0.120 Uiso 1 1 calc R . .
C59 C 0.763(2) 0.3393(16) -0.1288(9) 0.068(6) Uani 1 1 d . . .
H59A H 0.7290 0.3922 -0.1453 0.102 Uiso 1 1 calc R . .
H59B H 0.7246 0.2830 -0.1568 0.102 Uiso 1 1 calc R . .
H59C H 0.8742 0.3406 -0.1241 0.102 Uiso 1 1 calc R . .
C60 C 0.521(2) 0.353(2) -0.0751(10) 0.093(9) Uani 1 1 d . . .
H60A H 0.4754 0.3544 -0.0367 0.139 Uiso 1 1 calc R . .
H60B H 0.4764 0.3005 -0.1056 0.139 Uiso 1 1 calc R . .
H60C H 0.5007 0.4094 -0.0897 0.139 Uiso 1 1 calc R . .
C61 C 0.759(3) 0.4346(15) -0.0203(10) 0.071(6) Uani 1 1 d . . .
H61A H 0.7286 0.4864 -0.0389 0.107 Uiso 1 1 calc R . .
H61B H 0.8694 0.4355 -0.0130 0.107 Uiso 1 1 calc R . .
H61C H 0.7137 0.4390 0.0186 0.107 Uiso 1 1 calc R . .
C70 C 0.4820(18) 0.2271(14) 0.4657(9) 0.052(5) Uani 1 1 d . . .
C71 C 0.778(2) 0.3487(14) 0.5253(8) 0.051(5) Uani 1 1 d . . .
C72 C 0.810(3) 0.1374(14) 0.4693(10) 0.063(6) Uani 1 1 d . . .
C73 C 0.719(3) 0.0511(16) 0.4310(13) 0.087(8) Uani 1 1 d . . .
H73A H 0.6814 0.0635 0.3912 0.130 Uiso 1 1 calc R . .
H73B H 0.6328 0.0366 0.4527 0.130 Uiso 1 1 calc R . .
H73C H 0.7854 -0.0008 0.4252 0.130 Uiso 1 1 calc R . .
C74 C 0.965(2) 0.1429(16) 0.4431(11) 0.074(7) Uani 1 1 d . . .
H74A H 1.0169 0.0861 0.4440 0.111 Uiso 1 1 calc R . .
H74B H 1.0265 0.1945 0.4677 0.111 Uiso 1 1 calc R . .
H74C H 0.9483 0.1517 0.4010 0.111 Uiso 1 1 calc R . .
C75 C 0.829(3) 0.1220(17) 0.5385(10) 0.085(8) Uani 1 1 d . . .
H75A H 0.9012 0.0741 0.5418 0.128 Uiso 1 1 calc R . .
H75B H 0.7303 0.1034 0.5500 0.128 Uiso 1 1 calc R . .
H75C H 0.8668 0.1790 0.5658 0.128 Uiso 1 1 calc R . .
C76 C 0.955(2) 0.352(2) 0.5362(11) 0.095(10) Uani 1 1 d . . .
H76A H 0.9988 0.3478 0.4972 0.143 Uiso 1 1 calc R . .
H76B H 0.9870 0.3000 0.5546 0.143 Uiso 1 1 calc R . .
H76C H 0.9905 0.4091 0.5637 0.143 Uiso 1 1 calc R . .
C77 C 0.713(3) 0.3448(19) 0.5884(9) 0.080(7) Uani 1 1 d . . .
H77A H 0.6029 0.3504 0.5845 0.121 Uiso 1 1 calc R . .
H77B H 0.7598 0.3951 0.6198 0.121 Uiso 1 1 calc R . .
H77C H 0.7373 0.2864 0.6000 0.121 Uiso 1 1 calc R . .
C78 C 0.443(2) 0.1798(19) 0.5217(11) 0.083(7) Uani 1 1 d . . .
H78A H 0.3325 0.1748 0.5227 0.124 Uiso 1 1 calc R . .
H78B H 0.4883 0.2172 0.5601 0.124 Uiso 1 1 calc R . .
H78C H 0.4841 0.1187 0.5163 0.124 Uiso 1 1 calc R . .
C79 C 0.741(3) 0.4379(15) 0.5033(10) 0.073(6) Uani 1 1 d . . .
H79A H 0.7819 0.4904 0.5343 0.109 Uiso 1 1 calc R . .
H79B H 0.6303 0.4418 0.4965 0.109 Uiso 1 1 calc R . .
H79C H 0.7861 0.4384 0.4651 0.109 Uiso 1 1 calc R . .
C80 C 0.404(2) 0.3201(16) 0.4723(11) 0.075(7) Uani 1 1 d . . .
H80A H 0.4276 0.3502 0.4391 0.112 Uiso 1 1 calc R . .
H80B H 0.4402 0.3591 0.5115 0.112 Uiso 1 1 calc R . .
H80C H 0.2934 0.3095 0.4706 0.112 Uiso 1 1 calc R . .
C81 C 0.404(2) 0.1672(17) 0.4061(10) 0.074(7) Uani 1 1 d . . .
H81A H 0.3006 0.1495 0.4126 0.112 Uiso 1 1 calc R . .
H81B H 0.4621 0.1122 0.3949 0.112 Uiso 1 1 calc R . .
H81C H 0.4017 0.2020 0.3733 0.112 Uiso 1 1 calc R . .
C93 C 1.138(6) 0.185(3) 0.722(2) 0.21(2) Uiso 1 1 d D . .
C95 C 0.909(4) 0.078(3) 0.7056(16) 0.145(13) Uiso 1 1 d D . .
H95 H 0.8819 0.0142 0.6968 0.174 Uiso 1 1 calc R . .
C94 C 1.067(5) 0.098(4) 0.716(2) 0.20(2) Uiso 1 1 d D . .
H94 H 1.1306 0.0484 0.7189 0.246 Uiso 1 1 calc R . .
C90 C 0.786(5) 0.135(2) 0.7064(13) 0.184(18) Uiso 1 1 d D . .
C92 C 1.016(3) 0.245(3) 0.7224(12) 0.135(12) Uiso 1 1 d D . .
H92 H 1.0427 0.3084 0.7281 0.162 Uiso 1 1 calc R . .
C91 C 0.861(3) 0.222(2) 0.7159(10) 0.114(10) Uiso 1 1 d D . .
H91 H 0.7958 0.2724 0.7181 0.137 Uiso 1 1 calc R . .
C97 C 1.304(5) 0.214(4) 0.724(3) 0.43(6) Uiso 1 1 d D . .
H97A H 1.3408 0.1923 0.6836 0.638 Uiso 1 1 calc R . .
H97B H 1.3632 0.1886 0.7545 0.638 Uiso 1 1 calc R . .
H97C H 1.3149 0.2812 0.7337 0.638 Uiso 1 1 calc R . .
C96 C 0.619(5) 0.108(4) 0.694(2) 0.34(4) Uiso 1 1 d D . .
H96A H 0.5910 0.0932 0.6499 0.509 Uiso 1 1 calc R . .
H96B H 0.5594 0.1592 0.7124 0.509 Uiso 1 1 calc R . .
H96C H 0.5968 0.0548 0.7117 0.509 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
Pt1 C12 2.039(17) . ?
Pt1 C42 2.123(19) . ?
Pt1 P1 2.303(4) . ?
Pt1 Ir4 2.7535(9) . ?
Pt1 Ir1 2.7591(9) . ?
Pt2 C22 1.99(2) . ?
Pt2 C32 2.189(18) . ?
Pt2 P2 2.302(4) . ?
Pt2 Ir3 2.7472(9) . ?
Pt2 Ir2 2.7527(9) . ?
Ir1 C10 1.876(18) . ?
Ir1 C11 1.896(19) . ?
Ir1 C12 2.055(17) . ?
Ir1 Ir3 2.7010(9) . ?
Ir1 Ir2 2.7109(8) . ?
Ir1 Ir4 2.7462(9) . ?
Ir2 C21 1.871(19) . ?
Ir2 C20 1.893(19) . ?
Ir2 C22 2.046(17) . ?
Ir2 Ir4 2.7014(9) . ?
Ir2 Ir3 2.7486(9) . ?
Ir3 C31 1.92(2) . ?
Ir3 C30 1.93(2) . ?
Ir3 C32 2.015(17) . ?
Ir3 Ir4 2.7260(9) . ?
Ir4 C40 1.88(2) . ?
Ir4 C41 1.93(2) . ?
Ir4 C42 2.025(19) . ?
P1 C50 1.89(2) . ?
P1 C51 1.92(2) . ?
P1 C52 1.921(17) . ?
P2 C70 1.921(16) . ?
P2 C72 1.924(18) . ?
P2 C71 1.936(19) . ?
O10 C10 1.14(2) . ?
O11 C11 1.13(2) . ?
O12 C12 1.173(19) . ?
O20 C20 1.13(2) . ?
O21 C21 1.16(2) . ?
O22 C22 1.20(2) . ?
O30 C30 1.10(2) . ?
O31 C31 1.12(2) . ?
O32 C32 1.14(2) . ?
O40 C40 1.17(2) . ?
O41 C41 1.13(2) . ?
O42 C42 1.14(2) . ?
C50 C61 1.54(3) . ?
C50 C59 1.55(3) . ?
C50 C60 1.57(3) . ?
C51 C56 1.53(3) . ?
C51 C58 1.54(3) . ?
C51 C57 1.55(3) . ?
C52 C55 1.54(3) . ?
C52 C54 1.55(3) . ?
C52 C53 1.57(3) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C70 C81 1.52(3) . ?
C70 C80 1.52(3) . ?
C70 C78 1.58(3) . ?
C71 C79 1.51(3) . ?
C71 C76 1.53(3) . ?
C71 C77 1.55(3) . ?
C72 C74 1.51(3) . ?
C72 C73 1.53(3) . ?
C72 C75 1.58(3) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C93 C94 1.39(2) . ?
C93 C92 1.395(19) . ?
C93 C97 1.48(4) . ?
C95 C90 1.372(19) . ?
C95 C94 1.380(19) . ?
C95 H95 0.9300 . ?
C94 H94 0.9300 . ?
C90 C91 1.391(19) . ?
C90 C96 1.48(4) . ?
C92 C91 1.365(18) . ?
C92 H92 0.9300 . ?
C91 H91 0.9300 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
