#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008138.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_2008138
loop_
_publ_author_name
'Pike, Robert D.'
'Starnes, William H. Jr'
'Carpenter, Gene B.'
_publ_section_title
;
Cubane tetrameric complexes of copper(I) chloride and bromide
with triphenyl phosphite
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              162
_journal_page_last               165
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu~4~Br~4~(C~18~H~15~O~3~P)~4~]'
_chemical_formula_moiety         'C72 H60 Br4 Cu4 O12 P4'
_chemical_formula_structural     '[Cu Br (P (O C6 H5)3)]4'
_chemical_formula_sum            'C72 H60 Br4 Cu4 O12 P4'
_chemical_formula_weight         1814.96
_chemical_melting_point          524.15
_chemical_name_common
'cuprous bromide triphenylphosphite cubane tetramer'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   21.16450(10)
_cell_length_b                   21.16450(10)
_cell_length_c                   28.93780(10)
_cell_measurement_temperature    298(2)
_cell_volume                     11225.66(8)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.611
_[local]_cod_cif_authors_sg_H-M  R-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '251 C' was changed to '524.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2008138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Br1 0.6667 0.3333 0.03207(3) 0.0764(3) Uani d S 1 . . Br
Cu1 0.6667 0.3333 0.17819(3) 0.0690(4) Uani d S 1 . . Cu
Br2 0.74003(3) 0.45426(3) 0.140054(17) 0.0613(2) Uani d . 1 . . Br
Cu2 0.76863(4) 0.36378(4) 0.08694(3) 0.0807(3) Uani d . 1 . . Cu
P1 0.6667 0.3333 0.25232(7) 0.0581(6) Uani d S 1 . . P
O1 0.7431(2) 0.3754(2) 0.27880(11) 0.0706(10) Uani d . 1 . . O
C1 0.8014(3) 0.3657(3) 0.26658(16) 0.0608(13) Uani d . 1 . . C
C2 0.8521(4) 0.4109(3) 0.2361(2) 0.0784(16) Uani d . 1 . . C
H2A 0.8459 0.4461 0.2209 0.094 Uiso calc R 1 . . H
C3 0.9120(4) 0.4052(4) 0.2274(2) 0.0906(19) Uani d . 1 . . C
H3A 0.9476 0.4378 0.2073 0.109 Uiso calc R 1 . . H
C4 0.9202(4) 0.3520(4) 0.2482(2) 0.091(2) Uani d . 1 . . C
H4A 0.9612 0.3480 0.2421 0.109 Uiso calc R 1 . . H
C5 0.8673(4) 0.3041(4) 0.2782(2) 0.098(2) Uani d . 1 . . C
H5A 0.8719 0.2669 0.2919 0.117 Uiso calc R 1 . . H
C6 0.8073(4) 0.3116(4) 0.28780(19) 0.0800(17) Uani d . 1 . . C
H6A 0.7717 0.2802 0.3084 0.096 Uiso calc R 1 . . H
P2 0.88217(8) 0.42976(8) 0.06743(5) 0.0674(4) Uani d . 1 . . P
O2 0.9232(2) 0.4849(2) 0.10857(12) 0.0752(10) Uani d . 1 . . O
C7 0.9920(3) 0.5461(3) 0.11217(19) 0.0702(15) Uani d . 1 . . C
C8 1.0435(3) 0.5712(4) 0.0777(2) 0.0884(19) Uani d . 1 . . C
H8A 1.0333 0.5464 0.0497 0.106 Uiso calc R 1 . . H
C9 1.1096(4) 0.6324(5) 0.0844(3) 0.108(2) Uani d . 1 . . C
H9A 1.1443 0.6499 0.0610 0.130 Uiso calc R 1 . . H
C10 1.1241(5) 0.6675(5) 0.1260(4) 0.127(3) Uani d . 1 . . C
H10A 1.1697 0.7081 0.1312 0.152 Uiso calc R 1 . . H
C11 1.0714(6) 0.6434(5) 0.1607(3) 0.117(3) Uani d . 1 . . C
H11A 1.0810 0.6685 0.1885 0.140 Uiso calc R 1 . . H
C12 1.0060(4) 0.5828(4) 0.1531(2) 0.0889(19) Uani d . 1 . . C
H12A 0.9703 0.5661 0.1759 0.107 Uiso calc R 1 . . H
O3 0.9022(2) 0.4786(2) 0.02174(12) 0.0747(11) Uani d . 1 . . O
C13 0.8675(3) 0.5166(3) 0.00932(18) 0.0645(14) Uani d . 1 . . C
C14 0.8483(3) 0.5519(3) 0.0409(2) 0.0778(16) Uani d . 1 . . C
H14A 0.8572 0.5495 0.0721 0.093 Uiso calc R 1 . . H
C15 0.8158(3) 0.5913(3) 0.0268(2) 0.0844(18) Uani d . 1 . . C
H15A 0.8016 0.6141 0.0486 0.101 Uiso calc R 1 . . H
C16 0.8046(4) 0.5968(5) -0.0184(3) 0.109(2) Uani d . 1 . . C
H16A 0.7823 0.6228 -0.0282 0.130 Uiso calc R 1 . . H
C17 0.8263(5) 0.5639(6) -0.0491(3) 0.143(4) Uani d . 1 . . C
H17A 0.8206 0.5693 -0.0804 0.172 Uiso calc R 1 . . H
C18 0.8569(4) 0.5223(5) -0.0356(2) 0.111(3) Uani d . 1 . . C
H18A 0.8698 0.4986 -0.0575 0.133 Uiso calc R 1 . . H
O4 0.9352(2) 0.3989(2) 0.05317(14) 0.0790(11) Uani d . 1 . . O
C19 0.9349(3) 0.3393(3) 0.07339(19) 0.0644(14) Uani d . 1 . . C
C20 0.9640(3) 0.3068(3) 0.0475(2) 0.0757(16) Uani d . 1 . . C
H20A 0.9834 0.3250 0.0185 0.091 Uiso calc R 1 . . H
C21 0.9643(4) 0.2463(4) 0.0650(3) 0.092(2) Uani d . 1 . . C
H21A 0.9845 0.2235 0.0479 0.111 Uiso calc R 1 . . H
C22 0.9343(4) 0.2194(4) 0.1082(3) 0.095(2) Uani d . 1 . . C
H22A 0.9334 0.1780 0.1197 0.114 Uiso calc R 1 . . H
C23 0.9067(3) 0.2530(4) 0.1332(2) 0.0838(18) Uani d . 1 . . C
H23A 0.8872 0.2350 0.1622 0.101 Uiso calc R 1 . . H
C24 0.9066(3) 0.3135(3) 0.1167(2) 0.0735(15) Uani d . 1 . . C
H24A 0.8877 0.3369 0.1344 0.088 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
Br1 0.0893(5) 0.0893(5) 0.0507(5) 0.0446(2) 0.000 0.000
Cu1 0.0817(5) 0.0817(5) 0.0434(5) 0.0409(3) 0.000 0.000
Br2 0.0615(4) 0.0592(4) 0.0601(3) 0.0279(3) -0.0026(2) 0.0019(2)
Cu2 0.0664(5) 0.0845(6) 0.0885(5) 0.0356(4) 0.0177(4) 0.0202(4)
P1 0.0666(9) 0.0666(9) 0.0412(11) 0.0333(5) 0.000 0.000
O1 0.072(2) 0.083(3) 0.056(2) 0.039(2) -0.0077(18) -0.0185(18)
C1 0.068(4) 0.062(3) 0.047(3) 0.028(3) -0.010(2) -0.007(2)
C2 0.075(4) 0.073(4) 0.081(4) 0.033(3) 0.001(3) 0.011(3)
C3 0.074(4) 0.094(5) 0.087(4) 0.030(4) 0.013(3) 0.012(4)
C4 0.076(4) 0.115(6) 0.083(4) 0.050(4) -0.003(4) -0.025(4)
C5 0.115(6) 0.110(6) 0.089(5) 0.073(5) -0.011(4) -0.002(4)
C6 0.086(4) 0.087(4) 0.061(3) 0.038(4) 0.008(3) 0.007(3)
P2 0.0661(9) 0.0713(10) 0.0709(9) 0.0388(8) 0.0210(7) 0.0138(7)
O2 0.066(2) 0.087(3) 0.072(2) 0.038(2) 0.0205(19) 0.010(2)
C7 0.070(4) 0.080(4) 0.072(3) 0.046(3) 0.013(3) 0.010(3)
C8 0.067(4) 0.097(5) 0.091(4) 0.033(4) 0.015(3) -0.008(4)
C9 0.077(5) 0.105(6) 0.130(6) 0.036(5) 0.021(5) -0.005(5)
C10 0.098(6) 0.108(7) 0.152(8) 0.035(5) -0.009(6) -0.015(6)
C11 0.140(8) 0.106(6) 0.094(5) 0.052(6) -0.007(5) -0.011(5)
C12 0.105(5) 0.090(5) 0.075(4) 0.051(5) 0.013(4) 0.008(4)
O3 0.083(3) 0.090(3) 0.067(2) 0.055(2) 0.0259(19) 0.018(2)
C13 0.052(3) 0.070(4) 0.066(3) 0.027(3) 0.013(3) 0.009(3)
C14 0.092(4) 0.080(4) 0.072(3) 0.051(4) 0.013(3) 0.012(3)
C15 0.082(4) 0.077(4) 0.102(5) 0.046(4) 0.016(4) 0.012(4)
C16 0.102(6) 0.157(8) 0.102(5) 0.091(6) 0.009(4) 0.021(5)
C17 0.181(9) 0.246(12) 0.074(4) 0.161(9) -0.007(5) 0.012(6)
C18 0.124(6) 0.189(8) 0.070(4) 0.115(6) -0.009(4) -0.010(4)
O4 0.079(3) 0.082(3) 0.090(3) 0.051(2) 0.031(2) 0.022(2)
C19 0.059(3) 0.066(4) 0.068(3) 0.031(3) 0.003(3) 0.004(3)
C20 0.077(4) 0.090(4) 0.073(3) 0.051(4) 0.007(3) 0.000(3)
C21 0.093(5) 0.104(5) 0.106(5) 0.069(4) 0.001(4) -0.004(4)
C22 0.095(5) 0.097(5) 0.108(5) 0.060(5) -0.017(4) 0.007(4)
C23 0.082(4) 0.093(5) 0.082(4) 0.048(4) 0.004(3) 0.016(4)
C24 0.070(4) 0.079(4) 0.076(4) 0.041(3) 0.000(3) -0.008(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
Br1 Cu2 3_665 2.4904(9) yes
Br1 Cu2 . 2.4904(9) yes
Br1 Cu2 2_655 2.4903(9) yes
Cu1 P1 . 2.145(2) yes
Cu1 Br2 3_665 2.4910(7) yes
Cu1 Br2 . 2.4911(7) yes
Cu1 Br2 2_655 2.4911(7) yes
Br2 Cu2 2_655 2.4465(9) yes
Br2 Cu2 . 2.7490(10) yes
Cu2 P2 . 2.165(2) yes
Cu2 Br2 3_665 2.4465(9) yes
P1 O1 . 1.598(4) no
P1 O1 3_665 1.598(4) no
P1 O1 2_655 1.598(4) no
O1 C1 . 1.395(6) no
C1 C2 . 1.349(8) no
C1 C6 . 1.358(8) no
C2 C3 . 1.355(9) no
C3 C4 . 1.362(9) no
C4 C5 . 1.380(10) no
C5 C6 . 1.384(9) no
P2 O2 . 1.587(4) no
P2 O3 . 1.600(4) no
P2 O4 . 1.608(4) no
O2 C7 . 1.386(7) no
C7 C12 . 1.364(8) no
C7 C8 . 1.375(8) no
C8 C9 . 1.364(9) no
C9 C10 . 1.370(10) no
C10 C11 . 1.390(10) no
C11 C12 . 1.360(10) no
O3 C13 . 1.382(6) no
C13 C18 . 1.334(8) no
C13 C14 . 1.363(8) no
C14 C15 . 1.382(8) no
C15 C16 . 1.344(9) no
C16 C17 . 1.340(10) no
C17 C18 . 1.390(10) no
O4 C19 . 1.390(6) no
C19 C20 . 1.354(7) no
C19 C24 . 1.378(8) no
C20 C21 . 1.380(8) no
C21 C22 . 1.388(9) no
C22 C23 . 1.336(9) no
C23 C24 . 1.367(8) no