#------------------------------------------------------------------------------
#$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000386.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000386
loop_
_publ_author_name
'Fackler, Jnr, J. P.'
'L\'opez, C. A.'
'Winpenny, R. E. P.'
_publ_section_title
;
 Structure of tetrakis(triphenylphosphine oxide)lithium
 dibromocuprate(I)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2218
_journal_page_last               2220
_journal_paper_doi               10.1107/S0108270192004396
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C72 H60 Li1 O4 P4,Br2 Cu1'
_chemical_formula_sum            'C72 H60 Br2 Cu Li O4 P4'
_chemical_formula_weight         1343.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.20(5)
_cell_angle_beta                 69.07(6)
_cell_angle_gamma                63.68(6)
_cell_formula_units_Z            2
_cell_length_a                   14.600(10)
_cell_length_b                   16.280(10)
_cell_length_c                   17.130(10)
_cell_volume                     3329(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.66
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_F_000             1372
_cod_data_source_file            cr0305.cif
_cod_data_source_block           cr0305a
_cod_original_cell_volume        3328(5)
_cod_original_formula_sum        'C72 H60 Br2 Cu1 Li1 O4 P4'
_cod_database_code               2000386
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Li .2501(10) .7361(9) .2535(8) .051(8)
P(1) .0947(2) .7307(2) .45340(10) .0470(10)
O(1) .1710(4) .7242(4) .3696(3) .064(4)
C(12) -.1246(6) .8215(4) .5029(3) .069(6)
C(13) -.2261(6) .8507(4) .4934(3) .077(7)
C(14) -.2412(6) .8293(4) .4277(3) .089(8)
C(15) -.1546(6) .7787(4) .3715(3) .121(9)
C(16) -.0531(6) .7494(4) .3810(3) .098(8)
C(11) -.0381(6) .7708(4) .4467(3) .049(5)
C(22) .2248(6) .5560(7) .5117(4) .086(8)
C(23) .2518(6) .4673(7) .5657(4) .110(9)
C(24) .1744(6) .4414(7) .6330(4) .135(11)
C(25) .0700(6) .5041(7) .6461(4) .180(13)
C(26) .0431(6) .5927(7) .5921(4) .130(9)
C(21) .1205(6) .6187(7) .5248(4) .055(6)
C(32) .0662(4) .8081(4) .5885(5) .060(6)
C(33) .0754(4) .8716(4) .6205(5) .076(7)
C(34) .1210(4) .9363(4) .5651(5) .082(7)
C(35) .1573(4) .9376(4) .4777(5) .086(8)
C(36) .1481(4) .8741(4) .4456(5) .065(6)
C(31) .1025(4) .8094(4) .5011(5) .049(5)
P(2) .2150(2) .9585(2) .1620(2) .060(2)
O(2) .2528(4) .8600(3) .2093(3) .071(4)
C(42) .0151(8) .9587(4) .2326(4) .070(7)
C(43) -.0937(8) .9950(4) .2423(4) .093(9)
C(44) -.1401(8) 1.0768(4) .1865(4) .138(11)
C(45) -.0776(8) 1.1222(4) .1208(4) .199(13)
C(46) .0312(8) 1.0859(4) .1111(4) .162(10)
C(41) .0776(8) 1.0042(4) .1670(4) .073(7)
C(52) .2809(5) .9122(4) .0075(7) .084(8)
C(53) .3341(5) .9159(4) -.0786(7) .112(10)
C(54) .3887(5) .9769(4) -.1206(7) .104(9)
C(55) .3900(5) 1.0343(4) -.0765(7) .091(8)
C(56) .3368(5) 1.0306(4) .0096(7) .075(7)
C(51) .2822(5) .9696(4) .0516(7) .060(6)
C(62) .1745(5) 1.1286(6) .2035(4) .086(7)
C(63) .1971(5) 1.1783(6) .2418(4) .109(10)
C(64) .2811(5) 1.1333(6) .2809(4) .118(11)
C(65) .3424(5) 1.0387(6) .2817(4) .108(10)
C(66) .3198(5) .9890(6) .2433(4) .083(8)
C(61) .2358(5) 1.0339(6) .2042(4) .058(6)
P(3) .1775(2) .6505(2) .15210(10) .0500(10)
O(3) .1790(4) .7184(3) .1910(3) .058(3)
C(72) -.0136(7) .7794(5) .1318(4) .074(7)
C(73) -.1151(7) .8125(5) .1207(3) .095(8)
C(74) -.1548(7) .7501(5) .1178(3) .088(8)
C(75) -.0930(7) .6547(5) .1260(3) .089(8)
C(76) .0085(7) .6216(5) .1370(3) .078(7)
C(71) .0482(7) .6840(5) .1399(3) .054(6)
C(82) .2672(5) .4546(6) .1788(3) .071(6)
C(83) .3000(5) .3652(6) .2306(3) .089(8)
C(84) .2817(5) .3547(6) .3185(3) .085(8)
C(85) .2305(5) .4336(6) .3545(3) .087(8)
C(86) .1976(5) .5230(6) .3027(3) .070(7)
C(81) .2160(5) .5335(6) .2148(3) .050(6)
C(92) .2438(4) .6427(4) -.0213(5) .070(6)
C(93) .3191(4) .6387(4) -.0993(5) .090(8)
C(94) .4184(4) .6360(4) -.1062(5) .098(9)
C(95) .4426(4) .6372(4) -.0349(5) .098(8)
C(96) .3673(4) .6411(4) .0432(5) .079(7)
C(91) .2680(4) .6439(4) .0500(5) .050(6)
P(4) .4990(2) .6233(2) .24240(10) .0510(10)
O(4) .3880(4) .6442(3) .2477(3) .057(3)
C(102) .6730(6) .5948(4) .0979(5) .069(6)
C(103) .7248(6) .6268(4) .0149(5) .085(8)
C(104) .6766(6) .7165(4) -.0308(5) .092(9)
C(105) .5766(6) .7741(4) .0065(5) .091(8)
C(106) .5247(6) .7420(4) .0896(5) .066(7)
C(101) .5729(6) .6524(4) .1353(5) .049(6)
C(112) .4310(5) .7096(5) .3756(5) .091(8)
C(113) .4339(5) .7636(5) .4222(5) .116(9)
C(114) .5138(5) .7995(5) .3935(5) .097(9)
C(115) .5908(5) .7815(5) .3181(5) .097(8)
C(116) .5879(5) .7274(5) .2714(5) .067(6)
C(111) .5080(5) .6915(5) .3002(5) .056(6)
C(122) .6643(6) .4636(6) .2954(4) .085(7)
C(123) .7119(6) .3673(6) .3253(4) .112(9)
C(124) .6572(6) .3082(6) .3449(4) .112(9)
C(125) .5549(6) .3454(6) .3344(4) .092(8)
C(126) .5073(6) .4417(6) .3044(4) .072(7)
C(121) .5620(6) .5008(6) .2849(4) .055(6)
Cu(2) .0 .5000 .0 .128(2)
Br(2) -.03230(10) .39380(10) .11700(10) .1530(10)
Cu(1) .5000 .0 .5000 .125(2)
Br(1) .53520(10) .08500(10) .36970(10) .1600(10)
H(12) -.1142 .8363 .5480 .082
H(13) -.2855 .8853 .5319 .094
H(14) -.3107 .8490 .4210 .107
H(15) -.1645 .7636 .3263 .144
H(16) .0068 .7146 .3424 .115
H(22) .2786 .5728 .4657 .103
H(23) .3231 .4234 .5576 .133
H(24) .1917 .3806 .6709 .164
H(25) .0158 .4871 .6924 .215
H(26) -.0287 .6364 .6006 .157
H(32) .0344 .7639 .6270 .072
H(33) .0502 .8711 .6808 .093
H(34) .1275 .9801 .5870 .098
H(35) .1889 .9818 .4395 .105
H(36) .1732 .8745 .3857 .077
H(42) .0459 .9024 .2713 .084
H(43) -.1377 .9644 .2870 .112
H(44) -.2149 1.1026 .1923 .167
H(45) -.1085 1.1787 .0818 .244
H(46) .0751 1.1166 .0661 .194
H(52) .2433 .8703 .0366 .104
H(53) .3331 .8764 -.1087 .136
H(54) .4252 .9794 -.1798 .128
H(55) .4275 1.0763 -.1056 .110
H(56) .3377 1.0702 .0398 .089
H(62) .1169 1.1588 .1764 .103
H(63) .1544 1.2433 .2409 .128
H(64) .2960 1.1681 .3070 .140
H(65) .4000 1.0084 .3087 .125
H(66) .3625 .9239 .2441 .100
H(72) .0134 .8227 .1337 .087
H(73) -.1578 .8781 .1150 .113
H(74) -.2245 .7725 .1101 .104
H(75) -.1199 .6115 .1240 .107
H(76) .0514 .5560 .1428 .097
H(82) .2795 .4622 .1182 .084
H(83) .3352 .3111 .2055 .109
H(84) .3045 .2932 .3539 .104
H(85) .2180 .4262 .4150 .105
H(86) .1623 .5773 .3277 .083
H(92) .1752 .6448 -.0164 .085
H(93) .3020 .6382 -.1483 .107
H(94) .4699 .6334 -.1599 .116
H(95) .5109 .6351 -.0396 .117
H(96) .3841 .6417 .0923 .097
H(102) .7065 .5330 .1293 .082
H(103) .7938 .5873 -.0109 .100
H(104) .7122 .7386 -.0879 .112
H(105) .5432 .8357 -.0247 .110
H(106) .4559 .7814 .1154 .080
H(112) .3763 .6845 .3951 .109
H(113) .3807 .7756 .4742 .139
H(114) .5153 .8366 .4260 .119
H(115) .6455 .8064 .2987 .116
H(116) .6411 .7153 .2196 .081
H(122) .7018 .5044 .2818 .100
H(123) .7826 .3419 .3323 .136
H(124) .6905 .2419 .3653 .132
H(125) .5177 .3044 .3479 .112
H(126) .4369 .4669 .2975 .087
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) Li O(2) 109.7(8)
O(2) Li O(3) 108.3(7)
O(2) Li O(4) 111.3(8)
O(1) P(1) C(11) 112.8(3)
C(11) P(1) C(21) 106.6(4)
C(11) P(1) C(31) 107.9(3)
Li O(1) P(1) 169.4(5)
P(1) C(11) C(16) 116.6(2)
O(1) Li O(3) 107.1(8)
O(1) Li O(4) 108.9(7)
O(3) Li O(4) 111.4(8)
O(1) P(1) C(21) 110.7(3)
O(1) P(1) C(31) 110.8(4)
C(21) P(1) C(31) 107.9(4)
P(1) C(11) C(12) 123.4(2)
P(1) C(21) C(22) 116.5(2)
P(1) C(21) C(26) 123.5(2)
P(1) C(31) C(36) 116.5(2)
O(2) P(2) C(51) 111.1(3)
O(2) P(2) C(61) 111.1(4)
C(51) P(2) C(61) 107.9(4)
P(2) C(41) C(42) 117.8(2)
P(2) C(51) C(52) 117.1(3)
P(2) C(61) C(62) 125.9(2)
O(3) P(3) C(71) 110.0(3)
C(71) P(3) C(81) 108.7(4)
C(71) P(3) C(91) 108.5(4)
Li O(3) P(3) 144.7(4)
P(3) C(71) C(76) 124.2(3)
P(3) C(81) C(86) 117.3(3)
P(3) C(91) C(96) 116.3(3)
O(4) P(4) C(111) 111.0(4)
O(4) P(4) C(121) 109.9(4)
C(111) P(4) C(121) 109.5(4)
P(4) C(101) C(102) 125.2(2)
P(4) C(111) C(112) 117.9(2)
P(4) C(121) C(122) 121.9(4)
Br(2) Cu(2) Br(2)* 180.0
P(1) C(31) C(32) 123.5(2)
O(2) P(2) C(41) 113.0(4)
C(41) P(2) C(51) 106.8(4)
C(41) P(2) C(61) 106.7(4)
Li O(2) P(2) 153.6(7)
P(2) C(41) C(46) 122.0(2)
P(2) C(51) C(56) 122.9(3)
P(2) C(61) C(66) 114.0(2)
O(3) P(3) C(81) 112.3(4)
O(3) P(3) C(91) 112.0(4)
C(81) P(3) C(91) 105.1(3)
P(3) C(71) C(72) 115.8(3)
P(3) C(81) C(82) 122.7(2)
P(3) C(91) C(92) 123.7(3)
O(4) P(4) C(101) 112.9(4)
C(101) P(4) C(111) 104.9(4)
C(101) P(4) C(121) 108.4(4)
Li O(4) P(4) 146.8(7)
P(4) C(101) C(106) 114.7(2)
P(4) C(111) C(116) 122.1(2)
P(4) C(121) C(126) 118.1(4)
Br(1) Cu(1) Br(1)* 180.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Li O(1) 1.904(13)
Li O(3) 1.89(2)
P(1) O(1) 1.473(5)
P(1) C(21) 1.781(8)
P(2) O(2) 1.479(5)
P(2) C(51) 1.780(10)
P(3) O(3) 1.480(7)
P(3) C(81) 1.787(8)
P(4) O(4) 1.475(6)
P(4) C(111) 1.788(11)
Cu(2) Br(2) 2.2190(10)
Cu(1) Br(1) 2.2090(10)
Li O(2) 1.912(15)
Li O(4) 1.894(12)
P(1) C(11) 1.784(9)
P(1) C(31) 1.796(9)
P(2) C(41) 1.784(11)
P(2) C(61) 1.794(12)
P(3) C(71) 1.789(10)
P(3) C(91) 1.779(8)
P(4) C(101) 1.791(7)
P(4) C(121) 1.794(8)
Cu(2) Br(2)* 2.2200(10)
Cu(1) Br(1)* 2.2090(10)