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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101464.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_8101464
loop_
_publ_author_name
'Olbrich, Falk'
'Gröger, Gunther'
'Behrens, Ulrich'
_publ_section_title
;
Crystal structure of bis(isopropoxo)(oxo)tetrakis(3,3,6,6-tetramethyl-
1-thia-cyclohept-4-yne)tetracopper(I)-n-hexane (1/1), [Cu4(iso-C3H7O)
2(O)(C10H16S)4] · C6H14, of hydroxo-isopropoxo-oxo-tetrakis
(3,3,6,6-tetramethyl-1-thia-cyclohept-4-yne)tetracopper(I), [Cu4(OH)
(iso-C3H7O)(O)(C10H16S)4] and of dihydroxo-oxo-tetrakis(3,3,6,6-tetramethyl-
1-thia-cyclohept-4-yne)-tetracopper(I), [Cu4(OH)2(O)(C10H16S)4]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              195
_journal_page_last               200
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     '[Cu4(O H)2(O)(C10 H16 S)4]'
_chemical_formula_sum            'C40 H66 Cu4 O3 S4'
_chemical_formula_weight         977.33
_chemical_name_common            '[Cu4(OH)2(O)(S-alkyne)4]'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 126.54(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.503(4)
_cell_length_b                   9.579(1)
_cell_length_c                   22.733(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4811.8(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.349
_refine_ls_R_factor_obs          0.0465
_refine_ls_wR_factor_obs         0.1355
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101464
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.443462(16) 0.63529(4) 0.23837(2) 0.04327(15) Uani 1 d . . .
Cu2 Cu 0.471092(17) 0.36429(4) 0.17379(2) 0.04447(15) Uani 1 d . . .
S1 S 0.23797(4) 0.63635(11) 0.15208(6) 0.0769(3) Uani 0.96 d P . .
S2 S 0.33436(7) 0.36293(15) -0.08453(6) 0.0909(4) Uani 0.80 d P . .
O1 O 0.5000 0.5000(2) 0.2500 0.0423(5) Uani 1 d S . .
O2 O 0.5000 0.7727(3) 0.2500 0.0715(10) Uani 1 d SD . .
H2 H 0.5000 0.857(2) 0.2500 0.084(13) Uiso 1 d SD . .
O3 O 0.5000 0.2272(3) 0.2500 0.0711(9) Uani 1 d SD . .
H3 H 0.5000 0.145(2) 0.2500 0.084(13) Uiso 1 d SD . .
C10 C 0.37020(12) 0.5705(3) 0.22210(15) 0.0482(6) Uani 1 d . . .
C11 C 0.37026(11) 0.7000(3) 0.22186(15) 0.0488(6) Uani 1 d . . .
C12 C 0.33575(15) 0.8288(3) 0.2092(2) 0.0643(8) Uani 1 d . . .
C13 C 0.3150(2) 0.8931(5) 0.1364(3) 0.1064(17) Uani 1 d . . .
H131 H 0.2940 0.9790 0.1291 0.147(5) Uiso 1 calc R . .
H132 H 0.2882 0.8295 0.0974 0.147(5) Uiso 1 calc R . .
H133 H 0.3495 0.9113 0.1369 0.147(5) Uiso 1 calc R . .
C14 C 0.3735(2) 0.9332(5) 0.2720(3) 0.1122(17) Uani 1 d . . .
H141 H 0.3887 0.8884 0.3177 0.147(5) Uiso 1 calc R . .
H142 H 0.3487 1.0112 0.2651 0.147(5) Uiso 1 calc R . .
H143 H 0.4069 0.9652 0.2725 0.147(5) Uiso 1 calc R . .
C15 C 0.28184(16) 0.7844(4) 0.2080(2) 0.0741(10) Uani 1 d . . .
H15A H 0.2547 0.8637 0.1918 0.123(7) Uiso 1 calc R . .
H15B H 0.2967 0.7641 0.2580 0.123(7) Uiso 1 calc R . .
C16 C 0.28213(16) 0.4901(4) 0.2104(2) 0.0720(9) Uani 1 d . . .
H16A H 0.2975 0.5140 0.2602 0.123(7) Uiso 1 calc R . .
H16B H 0.2550 0.4112 0.1958 0.123(7) Uiso 1 calc R . .
C17 C 0.33569(14) 0.4422(3) 0.21117(19) 0.0613(8) Uani 1 d . . .
C18 C 0.3150(2) 0.3724(4) 0.1399(3) 0.0934(14) Uani 1 d . . .
H181 H 0.2946 0.2866 0.1345 0.147(5) Uiso 1 calc R . .
H182 H 0.3494 0.3530 0.1403 0.147(5) Uiso 1 calc R . .
H183 H 0.2877 0.4333 0.0997 0.147(5) Uiso 1 calc R . .
C19 C 0.3740(2) 0.3405(4) 0.2761(3) 0.0945(13) Uani 1 d . . .
H191 H 0.3487 0.2665 0.2722 0.147(5) Uiso 1 calc R . .
H192 H 0.3914 0.3899 0.3212 0.147(5) Uiso 1 calc R . .
H193 H 0.4057 0.3020 0.2751 0.147(5) Uiso 1 calc R . .
C20 C 0.43198(12) 0.4297(3) 0.07564(14) 0.0510(6) Uani 1 d . . .
C21 C 0.43306(13) 0.3004(3) 0.07576(14) 0.0529(6) Uani 1 d . . .
C22 C 0.41334(18) 0.1705(4) 0.03168(18) 0.0700(9) Uani 1 d . . .
C23 C 0.4664(3) 0.0799(6) 0.0535(3) 0.143(3) Uani 1 d . . .
H231 H 0.4922 0.1295 0.0453 0.147(5) Uiso 1 calc R . .
H232 H 0.4521 -0.0040 0.0248 0.147(5) Uiso 1 calc R . .
H233 H 0.4888 0.0563 0.1045 0.147(5) Uiso 1 calc R . .
C24 C 0.3692(3) 0.0940(6) 0.0382(3) 0.140(3) Uani 1 d . . .
H241 H 0.3552 0.0119 0.0080 0.147(5) Uiso 1 calc R . .
H242 H 0.3354 0.1536 0.0225 0.147(5) Uiso 1 calc R . .
H243 H 0.3887 0.0674 0.0883 0.147(5) Uiso 1 calc R . .
C25 C 0.3826(2) 0.2152(5) -0.0478(2) 0.1049(16) Uani 1 d . . .
H25A H 0.3591 0.1362 -0.0786 0.123(7) Uiso 1 calc R . .
H25B H 0.4143 0.2309 -0.0537 0.123(7) Uiso 1 calc R . .
C26 C 0.3808(2) 0.5108(4) -0.0487(2) 0.0997(15) Uani 1 d . . .
H26A H 0.4134 0.4959 -0.0531 0.123(7) Uiso 1 calc R . .
H26B H 0.3571 0.5887 -0.0804 0.123(7) Uiso 1 calc R . .
C27 C 0.40967(15) 0.5574(3) 0.03001(17) 0.0622(8) Uani 1 d . . .
C28 C 0.3636(3) 0.6302(5) 0.0355(3) 0.115(2) Uani 1 d . . .
H281 H 0.3485 0.7115 0.0047 0.147(5) Uiso 1 calc R . .
H282 H 0.3824 0.6576 0.0853 0.147(5) Uiso 1 calc R . .
H283 H 0.3307 0.5677 0.0199 0.147(5) Uiso 1 calc R . .
C29 C 0.4621(3) 0.6563(5) 0.0540(3) 0.124(2) Uani 1 d . . .
H291 H 0.4896 0.6118 0.0470 0.147(5) Uiso 1 calc R . .
H292 H 0.4831 0.6790 0.1049 0.147(5) Uiso 1 calc R . .
H293 H 0.4466 0.7402 0.0254 0.147(5) Uiso 1 calc R . .
S1* S 0.2538(11) 0.644(2) 0.2049(15) 0.071(5) Uiso 0.04 d P . .
S2* S 0.3804(3) 0.3590(5) -0.0810(2) 0.0744(13) Uani 0.20 d P . .
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
Cu1 O1 1.9177(16) . ?
Cu1 C11 1.918(3) . ?
Cu1 C10 1.922(3) . ?
Cu1 O2 1.931(2) . ?
Cu1 Cu1 2.8272(8) 2_655 ?
Cu2 C21 1.913(3) . ?
Cu2 C20 1.916(3) . ?
Cu2 O1 1.9192(16) . ?
Cu2 O3 1.928(2) . ?
Cu2 Cu2 2.8236(10) 2_655 ?
S1 C15 1.805(4) . ?
S1 C16 1.811(4) . ?
S2 C26 1.750(5) . ?
S2 C25 1.772(5) . ?
O1 Cu1 1.9177(16) 2_655 ?
O1 Cu2 1.9191(16) 2_655 ?
O2 Cu1 1.9314(19) 2_655 ?
O3 Cu2 1.928(2) 2_655 ?
C10 C11 1.241(4) . ?
C10 C17 1.480(4) . ?
C11 C12 1.477(4) . ?
C12 C13 1.523(5) . ?
C12 C15 1.527(5) . ?
C12 C14 1.532(6) . ?
C16 C17 1.533(4) . ?
C17 C18 1.516(5) . ?
C17 C19 1.544(5) . ?
C20 C21 1.238(4) . ?
C20 C27 1.480(4) . ?
C21 C22 1.483(4) . ?
C22 C24 1.499(6) . ?
C22 C23 1.505(6) . ?
C22 C25 1.532(5) . ?
C26 C27 1.530(5) . ?
C27 C28 1.516(5) . ?
C27 C29 1.529(6) . ?
