#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/06/4000623.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_4000623
_publ_section_title
;
Synthesis and structure of a calcium polyphosphate
with a unique criss-cross arrangement of helical phosphate chains
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0512878
_journal_year                    2005
_chemical_formula_sum            'C61 H85 O P4 Pt2'
_chemical_formula_weight         1348.35
_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                94.124(4)
_cell_angle_beta                 92.615(4)
_cell_angle_gamma                101.141(4)
_cell_formula_units_Z            2
_cell_length_a                   10.769(3)
_cell_length_b                   13.454(3)
_cell_length_c                   21.964(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3108.6(13)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.441
_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               4000623
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
C1 C 1.0091(6) -0.1581(4) 0.1591(2) 0.0709(14) Uani 1 1 d . . .
C2 C 1.1351(7) -0.1272(5) 0.1536(3) 0.104(2) Uani 1 1 d . . .
H2A H 1.1801 -0.0774 0.1822 0.124 Uiso 1 1 calc R . .
C3 C 1.2017(9) -0.1667(8) 0.1069(5) 0.133(3) Uani 1 1 d . . .
H3A H 1.2881 -0.1423 0.1045 0.160 Uiso 1 1 calc R . .
C4 C 1.1379(12) -0.2405(9) 0.0657(4) 0.141(4) Uani 1 1 d . . .
H4A H 1.1806 -0.2665 0.0344 0.169 Uiso 1 1 calc R . .
C5 C 1.0147(12) -0.2765(7) 0.0695(4) 0.136(4) Uani 1 1 d . . .
H5A H 0.9721 -0.3283 0.0415 0.164 Uiso 1 1 calc R . .
C6 C 0.9488(7) -0.2361(5) 0.1162(3) 0.095(2) Uani 1 1 d . . .
H6A H 0.8628 -0.2620 0.1184 0.114 Uiso 1 1 calc R . .
C7 C 0.9573(14) 0.0370(8) 0.0956(5) 0.205(7) Uani 1 1 d . . .
H7A H 1.0463 0.0513 0.1093 0.246 Uiso 1 1 calc R . .
H7B H 0.9413 -0.0269 0.0704 0.246 Uiso 1 1 calc R . .
C8 C 0.9355(16) 0.1166(10) 0.0569(5) 0.275(9) Uani 1 1 d . . .
H8A H 0.9912 0.1195 0.0239 0.412 Uiso 1 1 calc R . .
H8B H 0.9518 0.1809 0.0808 0.412 Uiso 1 1 calc R . .
H8C H 0.8491 0.1017 0.0406 0.412 Uiso 1 1 calc R . .
C9 C 0.8788(18) 0.1469(10) 0.1974(7) 0.242(10) Uani 1 1 d . . .
H9A H 0.8634 0.1906 0.1658 0.290 Uiso 1 1 calc R . .
H9B H 0.8136 0.1474 0.2264 0.290 Uiso 1 1 calc R . .
C10 C 0.997(2) 0.1870(12) 0.2275(10) 0.352(16) Uani 1 1 d . . .
H10A H 0.9977 0.2549 0.2445 0.528 Uiso 1 1 calc R . .
H10B H 1.0620 0.1882 0.1990 0.528 Uiso 1 1 calc R . .
H10C H 1.0119 0.1454 0.2597 0.528 Uiso 1 1 calc R . .
C11 C 0.7059(15) -0.0173(17) 0.1359(11) 0.43(2) Uani 1 1 d . . .
H11A H 0.6764 0.0465 0.1375 0.518 Uiso 1 1 calc R . .
H11B H 0.7110 -0.0361 0.0928 0.518 Uiso 1 1 calc R . .
C12 C 0.6150(12) -0.0775(11) 0.1499(7) 0.235(8) Uani 1 1 d . . .
H12A H 0.5417 -0.0724 0.1246 0.352 Uiso 1 1 calc R . .
H12B H 0.5999 -0.0628 0.1920 0.352 Uiso 1 1 calc R . .
H12C H 0.6312 -0.1452 0.1442 0.352 Uiso 1 1 calc R . .
C13 C 1.0575(6) -0.1413(5) 0.3616(3) 0.0892(18) Uani 1 1 d . . .
H13A H 1.0080 -0.1030 0.3865 0.107 Uiso 1 1 calc R . .
H13B H 1.0836 -0.1917 0.3861 0.107 Uiso 1 1 calc R . .
C14 C 1.1728(7) -0.0707(6) 0.3436(4) 0.119(3) Uani 1 1 d . . .
H14A H 1.2223 -0.0386 0.3797 0.178 Uiso 1 1 calc R . .
H14B H 1.1473 -0.0197 0.3201 0.178 Uiso 1 1 calc R . .
H14C H 1.2227 -0.1085 0.3194 0.178 Uiso 1 1 calc R . .
C15 C 0.8135(7) -0.2708(5) 0.3254(3) 0.094(2) Uani 1 1 d . . .
H15A H 0.8347 -0.3186 0.3533 0.113 Uiso 1 1 calc R . .
H15B H 0.7763 -0.2212 0.3487 0.113 Uiso 1 1 calc R . .
C16 C 0.7191(7) -0.3259(6) 0.2780(4) 0.124(3) Uani 1 1 d . . .
H16A H 0.6451 -0.3584 0.2970 0.186 Uiso 1 1 calc R . .
H16B H 0.7545 -0.3764 0.2554 0.186 Uiso 1 1 calc R . .
H16C H 0.6961 -0.2789 0.2508 0.186 Uiso 1 1 calc R . .
C17 C 1.0346(6) -0.3074(4) 0.2677(3) 0.0823(16) Uani 1 1 d . . .
H17A H 0.9874 -0.3414 0.2309 0.099 Uiso 1 1 calc R . .
H17B H 1.1188 -0.2774 0.2562 0.099 Uiso 1 1 calc R . .
C18 C 1.0479(6) -0.3883(5) 0.3123(3) 0.099(2) Uani 1 1 d . . .
H18A H 1.0900 -0.4380 0.2932 0.149 Uiso 1 1 calc R . .
H18B H 0.9653 -0.4211 0.3229 0.149 Uiso 1 1 calc R . .
H18C H 1.0967 -0.3565 0.3486 0.149 Uiso 1 1 calc R . .
C19 C 0.8427(5) -0.0230(4) 0.2967(3) 0.0710(14) Uani 1 1 d . . .
C20 C 0.8059(5) 0.0195(4) 0.3403(2) 0.0663(13) Uani 1 1 d . . .
C21 C 0.7633(4) 0.0665(4) 0.3930(2) 0.0588(12) Uani 1 1 d . . .
C22 C 0.7026(5) 0.0063(4) 0.4362(2) 0.0672(13) Uani 1 1 d . . .
H22A H 0.6908 -0.0640 0.4297 0.081 Uiso 1 1 calc R . .
C23 C 0.6599(5) 0.0483(4) 0.4882(2) 0.0642(12) Uani 1 1 d . . .
H23A H 0.6209 0.0065 0.5165 0.077 Uiso 1 1 calc R . .
C24 C 0.6748(4) 0.1536(3) 0.4985(2) 0.0544(11) Uani 1 1 d . . .
C25 C 0.6430(4) 0.2187(3) 0.5491(2) 0.0550(11) Uani 1 1 d . . .
C26 C 0.5876(5) 0.1942(4) 0.6029(2) 0.0666(13) Uani 1 1 d . . .
H26A H 0.5570 0.1266 0.6095 0.080 Uiso 1 1 calc R . .
C27 C 0.5778(5) 0.2700(4) 0.6465(2) 0.0722(14) Uani 1 1 d . . .
H27A H 0.5404 0.2529 0.6827 0.087 Uiso 1 1 calc R . .
C28 C 0.6224(5) 0.3716(4) 0.6381(2) 0.0622(12) Uani 1 1 d . . .
C29 C 0.6730(4) 0.3974(4) 0.5824(2) 0.0565(11) Uani 1 1 d . . .
H29A H 0.6996 0.4653 0.5754 0.068 Uiso 1 1 calc R . .
C30 C 0.6836(4) 0.3215(3) 0.5379(2) 0.0509(10) Uani 1 1 d . . .
C31 C 0.7415(4) 0.3248(3) 0.4779(2) 0.0502(10) Uani 1 1 d . . .
C32 C 0.7369(4) 0.2158(3) 0.45612(19) 0.0494(10) Uani 1 1 d . . .
C33 C 0.7807(4) 0.1733(4) 0.4041(2) 0.0588(11) Uani 1 1 d . . .
H33A H 0.8217 0.2152 0.3762 0.071 Uiso 1 1 calc R . .
C34 C 0.6198(5) 0.4484(4) 0.6870(2) 0.0701(14) Uani 1 1 d . . .
C35 C 0.6188(5) 0.5105(5) 0.7292(2) 0.0740(15) Uani 1 1 d . . .
C36 C 0.6971(8) 0.5580(6) 0.9450(3) 0.108(2) Uani 1 1 d . . .
H36A H 0.7597 0.6208 0.9475 0.130 Uiso 1 1 calc R . .
H36B H 0.6191 0.5744 0.9595 0.130 Uiso 1 1 calc R . .
C37 C 0.7433(9) 0.4859(7) 0.9884(3) 0.147(4) Uani 1 1 d . . .
H37A H 0.7558 0.5180 1.0292 0.221 Uiso 1 1 calc R . .
H37B H 0.8219 0.4706 0.9754 0.221 Uiso 1 1 calc R . .
H37C H 0.6810 0.4242 0.9875 0.221 Uiso 1 1 calc R . .
C38 C 0.8171(7) 0.4708(5) 0.8442(3) 0.098(2) Uani 1 1 d . . .
H38A H 0.8358 0.4223 0.8722 0.118 Uiso 1 1 calc R . .
H38B H 0.8052 0.4365 0.8034 0.118 Uiso 1 1 calc R . .
C39 C 0.9281(8) 0.5561(7) 0.8460(5) 0.158(4) Uani 1 1 d . . .
H39A H 1.0018 0.5302 0.8351 0.237 Uiso 1 1 calc R . .
H39B H 0.9425 0.5895 0.8866 0.237 Uiso 1 1 calc R . .
H39C H 0.9117 0.6038 0.8177 0.237 Uiso 1 1 calc R . .
C40 C 0.5618(8) 0.3842(5) 0.8623(4) 0.118(2) Uani 1 1 d . . .
H40A H 0.5494 0.3535 0.8205 0.142 Uiso 1 1 calc R . .
H40B H 0.6007 0.3401 0.8869 0.142 Uiso 1 1 calc R . .
C41 C 0.4345(9) 0.3930(8) 0.8862(5) 0.161(4) Uani 1 1 d . . .
H41A H 0.3816 0.3267 0.8850 0.241 Uiso 1 1 calc R . .
H41B H 0.3948 0.4351 0.8613 0.241 Uiso 1 1 calc R . .
H41C H 0.4465 0.4230 0.9276 0.241 Uiso 1 1 calc R . .
C42 C 0.5699(8) 0.8533(6) 0.7511(4) 0.121(3) Uani 1 1 d . . .
H42A H 0.5290 0.8646 0.7887 0.145 Uiso 1 1 calc R . .
H42B H 0.6605 0.8757 0.7599 0.145 Uiso 1 1 calc R . .
C43 C 0.5272(9) 0.9207(7) 0.7045(4) 0.160(4) Uani 1 1 d . . .
H43A H 0.5502 0.9906 0.7204 0.240 Uiso 1 1 calc R . .
H43B H 0.4369 0.9024 0.6969 0.240 Uiso 1 1 calc R . .
H43C H 0.5678 0.9116 0.6671 0.240 Uiso 1 1 calc R . .
C44 C 0.6061(18) 0.7077(9) 0.6558(4) 0.263(11) Uani 1 1 d . . .
H44A H 0.5784 0.6396 0.6362 0.315 Uiso 1 1 calc R . .
H44B H 0.5759 0.7547 0.6300 0.315 Uiso 1 1 calc R . .
C45 C 0.752(2) 0.7333(16) 0.6626(9) 0.41(2) Uani 1 1 d . . .
H45A H 0.7851 0.7293 0.6229 0.618 Uiso 1 1 calc R . .
H45B H 0.7817 0.6858 0.6873 0.618 Uiso 1 1 calc R . .
H45C H 0.7791 0.8009 0.6818 0.618 Uiso 1 1 calc R . .
C46 C 0.3714(13) 0.6775(13) 0.7123(9) 0.399(17) Uani 1 1 d . . .
H46A H 0.3403 0.7392 0.7227 0.478 Uiso 1 1 calc R . .
H46B H 0.3648 0.6689 0.6680 0.478 Uiso 1 1 calc R . .
C47 C 0.2872(9) 0.6116(10) 0.7263(5) 0.187(5) Uani 1 1 d . . .
H47A H 0.2087 0.6181 0.7061 0.281 Uiso 1 1 calc R . .
H47B H 0.2804 0.6180 0.7698 0.281 Uiso 1 1 calc R . .
H47C H 0.3057 0.5462 0.7142 0.281 Uiso 1 1 calc R . .
C48 C 0.5734(7) 0.7167(5) 0.8690(3) 0.0855(18) Uani 1 1 d . . .
C49 C 0.6654(9) 0.7972(6) 0.8940(3) 0.125(3) Uani 1 1 d . . .
H49A H 0.7457 0.8056 0.8789 0.150 Uiso 1 1 calc R . .
C50 C 0.6445(15) 0.8659(9) 0.9403(5) 0.193(6) Uani 1 1 d . . .
H50A H 0.7099 0.9186 0.9558 0.231 Uiso 1 1 calc R . .
C51 C 0.531(2) 0.8567(11) 0.9627(6) 0.204(9) Uani 1 1 d . . .
H51A H 0.5160 0.9044 0.9929 0.244 Uiso 1 1 calc R . .
C52 C 0.4336(13) 0.7772(9) 0.9416(4) 0.161(5) Uani 1 1 d . . .
H52A H 0.3550 0.7704 0.9584 0.193 Uiso 1 1 calc R . .
C53 C 0.4542(8) 0.7047(6) 0.8935(3) 0.117(3) Uani 1 1 d . . .
H53A H 0.4361 0.6379 0.9088 0.141 Uiso 1 1 calc R . .
H53B H 0.3920 0.7047 0.8602 0.141 Uiso 1 1 calc R . .
C54 C 0.7921(5) 0.4040(3) 0.4475(2) 0.0605(12) Uani 1 1 d . . .
H54A H 0.8326 0.3887 0.4125 0.073 Uiso 1 1 calc R . .
C55 C 0.7915(5) 0.5126(3) 0.4627(2) 0.0580(11) Uani 1 1 d . . .
C56 C 0.9040(5) 0.5827(4) 0.4715(2) 0.0661(13) Uani 1 1 d . . .
H56A H 0.9801 0.5614 0.4655 0.079 Uiso 1 1 calc R . .
C57 C 0.9062(5) 0.6847(4) 0.4892(3) 0.0712(14) Uani 1 1 d . . .
H57A H 0.9833 0.7298 0.4971 0.085 Uiso 1 1 calc R . .
C58 C 0.7954(5) 0.7183(4) 0.4950(2) 0.0673(13) Uani 1 1 d . . .
C59 C 0.6811(5) 0.6502(4) 0.4821(3) 0.0749(15) Uani 1 1 d . . .
H59A H 0.6051 0.6731 0.4834 0.090 Uiso 1 1 calc R . .
C60 C 0.6800(5) 0.5492(4) 0.4676(3) 0.0701(14) Uani 1 1 d . . .
H60A H 0.6027 0.5041 0.4608 0.084 Uiso 1 1 calc R . .
C61 C 0.9013(6) 0.8866(4) 0.5300(3) 0.100(2) Uani 1 1 d . . .
H61A H 0.8827 0.9527 0.5397 0.149 Uiso 1 1 calc R . .
H61B H 0.9583 0.8900 0.4975 0.149 Uiso 1 1 calc R . .
H61C H 0.9400 0.8644 0.5654 0.149 Uiso 1 1 calc R . .
O1 O 0.7868(4) 0.8165(3) 0.5110(2) 0.0888(12) Uani 1 1 d . . .
P1 P 0.8649(2) 0.01877(15) 0.16282(9) 0.0966(5) Uani 1 1 d . . .
P2 P 0.95856(13) -0.20590(11) 0.29456(6) 0.0613(3) Uani 1 1 d . . .
P3 P 0.66810(16) 0.50866(12) 0.86420(7) 0.0754(4) Uani 1 1 d . . .
P4 P 0.53841(19) 0.71549(14) 0.72957(8) 0.0936(5) Uani 1 1 d . . .
Pt1 Pt 0.919014(19) -0.092603(15) 0.226970(9) 0.06138(8) Uani 1 1 d . . .
Pt2 Pt 0.60254(2) 0.614798(16) 0.798526(8) 0.06487(8) Uani 1 1 d . . .
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
C1 C2 1.354(8) . ?
C1 C6 1.397(8) . ?
C1 Pt1 2.052(5) . ?
C2 C3 1.409(10) . ?
C3 C4 1.352(13) . ?
C4 C5 1.330(14) . ?
C5 C6 1.409(9) . ?
C7 C8 1.461(11) . ?
C7 P1 1.822(9) . ?
C9 C10 1.40(3) . ?
C9 P1 1.809(13) . ?
C11 C12 1.211(18) . ?
C11 P1 1.750(14) . ?
C13 C14 1.498(9) . ?
C13 P2 1.838(6) . ?
C15 C16 1.473(10) . ?
C15 P2 1.821(6) . ?
C17 C18 1.540(8) . ?
C17 P2 1.801(5) . ?
C19 C20 1.201(7) . ?
C19 Pt1 2.027(5) . ?
C20 C21 1.416(7) . ?
C21 C22 1.394(7) . ?
C21 C33 1.415(6) . ?
C22 C23 1.375(7) . ?
C23 C24 1.395(6) . ?
C24 C32 1.401(6) . ?
C24 C25 1.461(6) . ?
C25 C26 1.379(6) . ?
C25 C30 1.411(6) . ?
C26 C27 1.371(7) . ?
C27 C28 1.388(7) . ?
C28 C29 1.400(7) . ?
C28 C34 1.440(7) . ?
C29 C30 1.387(6) . ?
C30 C31 1.483(6) . ?
C31 C54 1.337(6) . ?
C31 C32 1.501(5) . ?
C32 C33 1.384(6) . ?
C34 C35 1.205(7) . ?
C35 Pt2 2.032(5) . ?
C36 C37 1.540(9) . ?
C36 P3 1.841(6) . ?
C38 C39 1.486(10) . ?
C38 P3 1.837(6) . ?
C40 C41 1.514(10) . ?
C40 P3 1.833(8) . ?
C42 C43 1.527(9) . ?
C42 P4 1.841(8) . ?
C44 C45 1.54(3) . ?
C44 P4 1.810(11) . ?
C46 C47 1.207(12) . ?
C46 P4 1.787(12) . ?
C48 C49 1.381(10) . ?
C48 C53 1.400(10) . ?
C48 Pt2 2.069(6) . ?
C49 C50 1.380(12) . ?
C50 C51 1.33(2) . ?
C51 C52 1.378(19) . ?
C52 C53 1.440(11) . ?
C54 C55 1.477(6) . ?
C55 C56 1.380(7) . ?
C55 C60 1.389(6) . ?
C56 C57 1.395(7) . ?
C57 C58 1.363(7) . ?
C58 O1 1.365(6) . ?
C58 C59 1.389(7) . ?
C59 C60 1.370(7) . ?
C61 O1 1.425(7) . ?
P1 Pt1 2.2665(17) . ?
P2 Pt1 2.2864(14) . ?
P3 Pt2 2.2828(16) . ?
P4 Pt2 2.2731(17) . ?
