#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:27:08 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178390 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/12/4021272.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_4021272
loop_
_publ_author_name
'Seiichiro Higashiya'
'Woo Jin Chung'
'Dong Sung Lim'
'Silvana C. Ngo'
'William H. Kelly IV'
'Paul J. Toscano'
'John T. Welch'
_publ_section_title
;
 Synthesis of Mono- and Difluoroacetyltrialkylsilanes
 and the Corresponding Enol Silyl Ethers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6323
_journal_page_last               6328
_journal_paper_doi               10.1021/jo049551o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C27 H46 Cu F8 O5 Si2'
_chemical_formula_sum            'C27 H46 Cu F8 O5 Si2'
_chemical_formula_weight         722.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.12(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.193(4)
_cell_length_b                   19.517(6)
_cell_length_c                   15.745(6)
_cell_measurement_temperature    296(2)
_cell_volume                     3700(2)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.297
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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
Cu1 Cu 0.03381(8) 0.90012(5) 0.40878(7) 0.0675(5) Uani 1 1 d . . .
O1 O -0.0918(5) 0.8945(3) 0.4428(4) 0.0769(16) Uani 1 1 d . . .
O2 O 0.0859(5) 0.8113(3) 0.4579(4) 0.0780(17) Uani 1 1 d . . .
O3 O -0.0323(5) 0.9820(3) 0.3390(4) 0.0798(17) Uani 1 1 d . . .
O4 O 0.1419(5) 0.8934(3) 0.3555(4) 0.0793(17) Uani 1 1 d . . .
O5 O 0.1419(6) 0.9544(4) 0.5396(5) 0.105(2) Uani 1 1 d . . .
H5A H 0.1088 0.9902 0.5578 0.080 Uiso 1 1 calc R . .
Si1 Si 0.1214(2) 0.68282(14) 0.5335(2) 0.0898(9) Uani 1 1 d . . .
Si2 Si 0.2714(3) 0.90324(19) 0.2590(2) 0.1022(11) Uani 1 1 d . . .
F1 F -0.0718(5) 0.7445(4) 0.5722(5) 0.134(3) Uani 1 1 d . . .
F2 F -0.2736(7) 0.9026(5) 0.4642(8) 0.200(5) Uani 1 1 d . . .
F3 F -0.1903(7) 0.8590(6) 0.5949(7) 0.195(4) Uani 1 1 d . . .
F4 F -0.2771(6) 0.8010(5) 0.4813(7) 0.175(4) Uani 1 1 d . . .
F5 F 0.1030(7) 1.0242(4) 0.1936(5) 0.162(3) Uani 1 1 d . . .
F6 F -0.1383(11) 1.0885(6) 0.2628(8) 0.236(6) Uani 1 1 d . . .
F7 F -0.0164(8) 1.1226(5) 0.2257(10) 0.224(6) Uani 1 1 d . . .
F8 F -0.1324(9) 1.0578(6) 0.1442(7) 0.199(4) Uani 1 1 d . . .
C1 C -0.1070(7) 0.8461(5) 0.4906(6) 0.073(2) Uani 1 1 d . . .
C2 C -0.0419(8) 0.7901(5) 0.5203(6) 0.080(3) Uani 1 1 d . . .
C3 C 0.0492(7) 0.7715(4) 0.5031(6) 0.069(2) Uani 1 1 d . . .
C4 C -0.2132(10) 0.8544(7) 0.5059(10) 0.103(3) Uani 1 1 d . . .
C5 C 0.2441(13) 0.6903(9) 0.5085(15) 0.184(8) Uani 1 1 d . . .
H5 H 0.2194 0.7148 0.4491 0.080 Uiso 1 1 calc R . .
C6 C 0.3016(16) 0.6314(10) 0.4980(17) 0.281(14) Uani 1 1 d . . .
H6A H 0.2495 0.6000 0.4552 0.080 Uiso 1 1 calc R . .
H6B H 0.3389 0.6094 0.5572 0.080 Uiso 1 1 calc R . .
H6C H 0.3551 0.6450 0.4743 0.080 Uiso 1 1 calc R . .
C7 C 0.3307(14) 0.7374(10) 0.5805(19) 0.36(2) Uani 1 1 d . . .
H7A H 0.2949 0.7783 0.5881 0.080 Uiso 1 1 calc R . .
H7B H 0.3869 0.7493 0.5591 0.080 Uiso 1 1 calc R . .
H7C H 0.3641 0.7139 0.6390 0.080 Uiso 1 1 calc R . .
C8 C 0.0196(17) 0.6232(9) 0.4503(13) 0.206(10) Uani 1 1 d . . .
H8 H 0.0622 0.5815 0.4529 0.080 Uiso 1 1 calc R . .
C9 C -0.0712(19) 0.6021(12) 0.4498(19) 0.39(3) Uani 1 1 d . . .
H9A H -0.0588 0.5845 0.5102 0.080 Uiso 1 1 calc R . .
H9B H -0.1004 0.5663 0.4043 0.080 Uiso 1 1 calc R . .
H9C H -0.1232 0.6393 0.4344 0.080 Uiso 1 1 calc R . .
C10 C -0.016(2) 0.6492(10) 0.3518(14) 0.50(4) Uani 1 1 d . . .
H10A H 0.0468 0.6676 0.3439 0.080 Uiso 1 1 calc R . .
H10B H -0.0712 0.6844 0.3400 0.080 Uiso 1 1 calc R . .
H10C H -0.0473 0.6121 0.3089 0.080 Uiso 1 1 calc R . .
C11 C 0.1441(12) 0.6588(8) 0.6542(10) 0.141(5) Uani 1 1 d . . .
H11 H 0.0706 0.6506 0.6538 0.080 Uiso 1 1 calc R . .
C12 C 0.2095(16) 0.5934(8) 0.6873(13) 0.217(9) Uani 1 1 d . . .
H12A H 0.1753 0.5575 0.6431 0.080 Uiso 1 1 calc R . .
H12B H 0.2106 0.5807 0.7466 0.080 Uiso 1 1 calc R . .
H12C H 0.2842 0.6003 0.6934 0.080 Uiso 1 1 calc R . .
C13 C 0.1977(16) 0.7155(9) 0.7246(11) 0.227(10) Uani 1 1 d . . .
H13A H 0.1554 0.7570 0.7040 0.080 Uiso 1 1 calc R . .
H13B H 0.2721 0.7231 0.7304 0.080 Uiso 1 1 calc R . .
H13C H 0.1993 0.7024 0.7839 0.080 Uiso 1 1 calc R . .
C14 C -0.0021(8) 1.0092(5) 0.2803(6) 0.080(3) Uani 1 1 d . . .
C15 C 0.0851(9) 0.9866(6) 0.2594(7) 0.099(3) Uani 1 1 d . . .
C16 C 0.1534(8) 0.9318(5) 0.2946(7) 0.079(3) Uani 1 1 d . . .
C17 C -0.0706(13) 1.0686(9) 0.2293(11) 0.128(5) Uani 1 1 d . . .
C18 C 0.3566(13) 0.9775(11) 0.2603(14) 0.184(7) Uani 1 1 d . . .
H18 H 0.3058 1.0007 0.2036 0.080 Uiso 1 1 calc R . .
C19 C 0.3774(15) 1.0332(9) 0.3266(14) 0.199(8) Uani 1 1 d . . .
H19A H 0.3164 1.0369 0.3446 0.080 Uiso 1 1 calc R . .
H19B H 0.3852 1.0754 0.2984 0.080 Uiso 1 1 calc R . .
H19C H 0.4445 1.0242 0.3806 0.080 Uiso 1 1 calc R . .
C20 C 0.4497(14) 0.9579(11) 0.2296(15) 0.261(12) Uani 1 1 d . . .
H20A H 0.4278 0.9181 0.1905 0.080 Uiso 1 1 calc R . .
H20B H 0.5164 0.9481 0.2835 0.080 Uiso 1 1 calc R . .
H20C H 0.4628 0.9952 0.1958 0.080 Uiso 1 1 calc R . .
C21 C 0.3592(14) 0.8397(9) 0.3542(14) 0.181(8) Uani 1 1 d . . .
H21 H 0.3071 0.8104 0.3675 0.080 Uiso 1 1 calc R . .
C22 C 0.4269(14) 0.8820(12) 0.4464(11) 0.275(16) Uani 1 1 d . . .
H22A H 0.3770 0.9108 0.4606 0.080 Uiso 1 1 calc R . .
H22B H 0.4816 0.9098 0.4373 0.080 Uiso 1 1 calc R . .
H22C H 0.4631 0.8508 0.4970 0.080 Uiso 1 1 calc R . .
C23 C 0.4317(14) 0.7937(10) 0.3283(13) 0.207(8) Uani 1 1 d . . .
H23A H 0.3874 0.7691 0.2726 0.080 Uiso 1 1 calc R . .
H23B H 0.4680 0.7617 0.3779 0.080 Uiso 1 1 calc R . .
H23C H 0.4864 0.8204 0.3177 0.080 Uiso 1 1 calc R . .
C24 C 0.2046(15) 0.8582(16) 0.1454(13) 0.254(14) Uani 1 1 d . . .
H24 H 0.2672 0.8379 0.1361 0.080 Uiso 1 1 calc R . .
C25 C 0.1422(15) 0.7927(12) 0.1653(16) 0.34(2) Uani 1 1 d . . .
H25A H 0.1891 0.7722 0.2237 0.080 Uiso 1 1 calc R . .
H25B H 0.1265 0.7597 0.1163 0.080 Uiso 1 1 calc R . .
H25C H 0.0739 0.8072 0.1678 0.080 Uiso 1 1 calc R . .
C26 C 0.154(2) 0.8964(13) 0.0694(11) 0.44(3) Uani 1 1 d . . .
H26A H 0.2006 0.9342 0.0700 0.080 Uiso 1 1 calc R . .
H26B H 0.0850 0.9134 0.0684 0.080 Uiso 1 1 calc R . .
H26C H 0.1389 0.8689 0.0150 0.080 Uiso 1 1 calc R . .
C27 C 0.2539(10) 0.9411(7) 0.5980(9) 0.130(4) Uani 1 1 d . . .
H27A H 0.2784 0.9726 0.6493 0.080 Uiso 1 1 calc R . .
H27B H 0.2987 0.9466 0.5633 0.080 Uiso 1 1 calc R . .
H27C H 0.2610 0.8950 0.6211 0.080 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
Cu1 O2 1.909(6) . ?
Cu1 O4 1.932(6) . ?
Cu1 O3 1.934(6) . ?
Cu1 O1 1.943(6) . ?
Cu1 O5 2.236(7) . ?
O1 C1 1.273(10) . ?
O2 C3 1.274(9) . ?
O3 C14 1.263(10) . ?
O4 C16 1.275(10) . ?
O5 C27 1.409(12) . ?
Si1 C5 1.822(14) . ?
Si1 C8 1.854(16) . ?
Si1 C11 1.859(14) . ?
Si1 C3 1.939(9) . ?
Si2 C18 1.829(18) . ?
Si2 C24 1.860(17) . ?
Si2 C21 1.926(18) . ?
Si2 C16 1.940(9) . ?
F1 C2 1.370(9) . ?
F2 C4 1.234(12) . ?
F3 C4 1.311(14) . ?
F4 C4 1.296(14) . ?
F5 C15 1.368(10) . ?
F6 C17 1.270(15) . ?
F7 C17 1.288(16) . ?
F8 C17 1.270(17) . ?
C1 C2 1.352(12) . ?
C1 C4 1.523(13) . ?
C2 C3 1.383(11) . ?
C5 C6 1.42(2) . ?
C5 C7 1.54(3) . ?
C8 C9 1.26(3) . ?
C8 C10 1.51(3) . ?
C11 C12 1.511(17) . ?
C11 C13 1.521(19) . ?
C14 C15 1.391(13) . ?
C14 C17 1.487(15) . ?
C15 C16 1.362(13) . ?
C18 C19 1.45(2) . ?
C18 C20 1.540(19) . ?
C21 C23 1.486(18) . ?
C21 C22 1.59(2) . ?
C24 C26 1.33(3) . ?
C24 C25 1.62(3) . ?
