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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/8/10/01/8100171.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_8100171
loop_
_publ_author_name
'Mbemba, Cyrille'
'Neuman, Alain'
'Prangé, Thierry'
'Lecouvey, Marc'
_publ_section_title
;
Crystal structure of 5,11,17,23-tetraacetyl 25,26,27,28-tetramethoxycalix
[4]arene dioxane hemisolvate, C₄₀H₄₀O₈ · 0.5C₄H₈O₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              368
_journal_page_last               370
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C42 H44 O9'
_chemical_formula_weight         692.77
_chemical_name_common
;
para tetraacethyl tetramethoxy calix[4]arene,
 dioxane half-solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.68(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.447(2)
_cell_length_b                   18.926(2)
_cell_length_c                   18.575(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3671.1(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.253
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.2935(3) 0.22668(13) 0.76396(15) 0.0722(8) Uani 1 4 e d D . .
C1A C 0.1629(4) 0.23725(16) 0.7703(2) 0.0566(10) Uani 1 4 e d D . .
C2A C 0.0788(4) 0.21453(18) 0.7205(2) 0.0647(11) Uani 1 4 e d D . .
C3A C -0.0481(4) 0.2244(2) 0.7293(2) 0.0716(12) Uani 1 4 e d D . .
H3A H -0.1064 0.2077 0.6946 0.086 Uiso 1 4 e calc R . .
C4A C -0.0935(4) 0.2600(2) 0.7907(2) 0.0631(10) Uani 1 4 e d D . .
C5A C -0.0053(5) 0.28650(19) 0.8378(2) 0.0713(13) Uani 1 4 e d D . .
H5A H -0.0351 0.3123 0.8765 0.086 Uiso 1 4 e calc R . .
C6A C 0.1267(4) 0.27840(19) 0.8332(2) 0.0701(13) Uani 1 4 e d D . .
C7A C -0.2310(6) 0.2682(4) 0.8025(4) 0.125(2) Uani 1 4 e d D . .
O8A O -0.3038(4) 0.2380(3) 0.7600(3) 0.1352(16) Uani 1 4 e d D . .
C9A C -0.2945(4) 0.2990(3) 0.8553(3) 0.0995(17) Uani 1 4 e d D . .
H9A1 H -0.3850 0.2939 0.8461 0.149 Uiso 1 4 e calc R . .
H9A2 H -0.2729 0.3483 0.8575 0.149 Uiso 1 4 e calc R . .
H9A3 H -0.2714 0.2769 0.9004 0.149 Uiso 1 4 e calc R . .
C10A C 0.1262(4) 0.17957(19) 0.64923(19) 0.0550(9) Uani 1 4 e d D . .
H10A H 0.1826 0.1403 0.6610 0.066 Uiso 1 4 e calc R . .
H10B H 0.0534 0.1615 0.6213 0.066 Uiso 1 4 e calc R . .
C11A C 0.3480(5) 0.1674(2) 0.7986(3) 0.1025(17) Uani 1 4 e d . . .
H11A H 0.4384 0.1664 0.7909 0.154 Uiso 1 4 e calc R . .
H11B H 0.3093 0.1252 0.7794 0.154 Uiso 1 4 e calc R . .
H11C H 0.3335 0.1701 0.8494 0.154 Uiso 1 4 e calc R . .
O1B O 0.0075(2) 0.29936(15) 0.58146(17) 0.0741(8) Uani 1 4 e d D . .
C1B C 0.1368(4) 0.2911(2) 0.5748(2) 0.0715(12) Uani 1 4 e d D . .
C2B C 0.2064(3) 0.34514(19) 0.5391(2) 0.0588(10) Uani 1 4 e d D . .
C3B C 0.3351(3) 0.33541(19) 0.53052(19) 0.0574(10) Uani 1 4 e d D . .
H3B H 0.3815 0.3691 0.5059 0.069 Uiso 1 4 e calc R . .
C4B C 0.3973(3) 0.27584(18) 0.55822(18) 0.0498(9) Uani 1 4 e d D . .
C5B C 0.3291(4) 0.22624(19) 0.5960(2) 0.0610(10) Uani 1 4 e d D . .
H5B H 0.3715 0.1872 0.6156 0.073 Uiso 1 4 e calc R . .
C6B C 0.1971(3) 0.23380(17) 0.60509(19) 0.0508(9) Uani 1 4 e d D . .
C7B C 0.5406(4) 0.2654(2) 0.5467(3) 0.0856(15) Uani 1 4 e d D . .
O8B O 0.5910(3) 0.30859(18) 0.5065(2) 0.1134(14) Uani 1 4 e d D . .
C9B C 0.6016(4) 0.2109(3) 0.5749(3) 0.0915(15) Uani 1 4 e d D . .
H9B1 H 0.6898 0.2125 0.5619 0.137 Uiso 1 4 e calc R . .
H9B2 H 0.5632 0.1680 0.5570 0.137 Uiso 1 4 e calc R . .
H9B3 H 0.5963 0.2124 0.6264 0.137 Uiso 1 4 e calc R . .
C10B C 0.1369(5) 0.4151(2) 0.5152(2) 0.0834(14) Uani 1 4 e d D . .
H10C H 0.1953 0.4450 0.4891 0.100 Uiso 1 4 e calc R . .
H10D H 0.0641 0.4043 0.4835 0.100 Uiso 1 4 e calc R . .
C11B C -0.0660(5) 0.2766(4) 0.5218(4) 0.122(2) Uani 1 4 e d . . .
H11D H -0.1552 0.2830 0.5310 0.183 Uiso 1 4 e calc R . .
H11E H -0.0495 0.2274 0.5132 0.183 Uiso 1 4 e calc R . .
H11F H -0.0439 0.3036 0.4803 0.183 Uiso 1 4 e calc R . .
O1C O 0.3051(3) 0.49067(15) 0.61092(17) 0.0869(10) Uani 1 4 e d D . .
C1C C 0.1761(5) 0.4881(2) 0.6302(3) 0.0829(16) Uani 1 4 e d D . .
C2C C 0.1432(6) 0.5175(2) 0.6957(4) 0.111(2) Uani 1 4 e d D . .
C3C C 0.0100(7) 0.5121(3) 0.7083(4) 0.119(3) Uani 1 4 e d D . .
H3C H -0.0200 0.5318 0.7505 0.142 Uiso 1 4 e calc R . .
C4C C -0.0774(6) 0.4798(3) 0.6624(4) 0.0939(18) Uani 1 4 e d D A .
C5C C -0.0337(4) 0.4502(2) 0.5994(3) 0.0845(15) Uani 1 4 e d D . .
H5C H -0.0917 0.4274 0.5684 0.101 Uiso 1 4 e calc R . .
C6C C 0.0921(5) 0.4535(2) 0.5818(3) 0.0819(14) Uani 1 4 e d D . .
C7C C -0.2104(6) 0.4751(3) 0.6841(3) 0.104(2) Uani 1 4 e d D . .
O8C O -0.2890(13) 0.4454(9) 0.6436(5) 0.053(3) Uani 0.397(15) 4 e d PD A 1
C9C C -0.2206(19) 0.5062(15) 0.7589(8) 0.079(6) Uani 0.397(15) 4 e d PD A 1
H9C1 H -0.3075 0.5029 0.7739 0.119 Uiso 0.397(15) 4 e calc PR A 1
H9C2 H -0.1951 0.5550 0.7581 0.119 Uiso 0.397(15) 4 e calc PR A 1
H9C3 H -0.1656 0.4806 0.7920 0.119 Uiso 0.397(15) 4 e calc PR A 1
O8C' O -0.2615(8) 0.4949(7) 0.7395(5) 0.081(3) Uani 0.603(15) 4 e d PD A 2
C9C' C -0.3225(14) 0.4345(12) 0.6513(8) 0.091(6) Uani 0.603(15) 4 e d PD A 2
H9C4 H -0.3967 0.4419 0.6797 0.136 Uiso 0.603(15) 4 e calc PR A 2
H9C5 H -0.3022 0.3850 0.6504 0.136 Uiso 0.603(15) 4 e calc PR A 2
H9C6 H -0.3397 0.4509 0.6031 0.136 Uiso 0.603(15) 4 e calc PR A 2
C10C C 0.2365(7) 0.5420(3) 0.7487(3) 0.105(2) Uani 1 4 e d D . .
H10E H 0.2259 0.5924 0.7561 0.126 Uiso 1 4 e calc R . .
H10F H 0.3221 0.5340 0.7315 0.126 Uiso 1 4 e calc R . .
C11C C 0.3450(5) 0.5591(3) 0.5840(3) 0.113(2) Uani 1 4 e d . . .
H11G H 0.4354 0.5584 0.5762 0.170 Uiso 1 4 e calc R . .
H11H H 0.3261 0.5950 0.6186 0.170 Uiso 1 4 e calc R . .
H11I H 0.2998 0.5691 0.5394 0.170 Uiso 1 4 e calc R . .
O1D O 0.2661(3) 0.39282(13) 0.76072(15) 0.0722(8) Uani 1 4 e d D . .
C1D C 0.2353(4) 0.4298(2) 0.8227(2) 0.0825(14) Uani 1 4 e d D . .
C2D C 0.2170(4) 0.3898(2) 0.8855(2) 0.0766(13) Uani 1 4 e d D . .
C3D C 0.1834(7) 0.4270(2) 0.9465(3) 0.122(2) Uani 1 4 e d D . .
H3D H 0.1681 0.4026 0.9889 0.147 Uiso 1 4 e calc R . .
C4D C 0.1719(7) 0.5019(2) 0.9451(3) 0.125(3) Uani 1 4 e d D B .
C5D C 0.1912(6) 0.5370(2) 0.8845(3) 0.121(2) Uani 1 4 e d D . .
H5D H 0.1854 0.5860 0.8850 0.145 Uiso 1 4 e calc R . .
C6D C 0.2201(5) 0.5030(2) 0.8196(3) 0.0933(17) Uani 1 4 e d D . .
C7D C 0.1481(5) 0.5390(2) 1.0157(3) 0.0955(16) Uani 1 4 e d D . .
O8D O 0.1232(9) 0.6024(3) 1.0149(5) 0.070(3) Uani 0.641(14) 4 e d PD B 1
C9D C 0.157(2) 0.5088(15) 1.0911(7) 0.081(6) Uani 0.641(14) 4 e d PD B 1
H9D1 H 0.1354 0.5447 1.1251 0.122 Uiso 0.641(14) 4 e calc PR B 1
H9D2 H 0.2428 0.4926 1.1012 0.122 Uiso 0.641(14) 4 e calc PR B 1
H9D3 H 0.0986 0.4699 1.0947 0.122 Uiso 0.641(14) 4 e calc PR B 1
O8D' O 0.134(2) 0.5056(13) 1.0720(9) 0.048(4) Uani 0.359(14) 4 e d PD B 2
C9D' C 0.120(3) 0.6132(6) 0.9892(10) 0.073(7) Uani 0.359(14) 4 e d PD B 2
H9D4 H 0.0987 0.6426 1.0292 0.109 Uiso 0.359(14) 4 e calc PR B 2
H9D5 H 0.0493 0.6121 0.9550 0.109 Uiso 0.359(14) 4 e calc PR B 2
H9D6 H 0.1942 0.6319 0.9666 0.109 Uiso 0.359(14) 4 e calc PR B 2
C10D C 0.2226(4) 0.31045(19) 0.8842(2) 0.0641(10) Uani 1 4 e d D . .
H10G H 0.3076 0.2958 0.8708 0.077 Uiso 1 4 e calc R . .
H10H H 0.2082 0.2927 0.9323 0.077 Uiso 1 4 e calc R . .
C11D C 0.3968(4) 0.3843(2) 0.7483(3) 0.0862(14) Uani 1 4 e d . . .
H11J H 0.4072 0.3574 0.7050 0.129 Uiso 1 4 e calc R . .
H11K H 0.4369 0.3597 0.7881 0.129 Uiso 1 4 e calc R . .
H11L H 0.4361 0.4298 0.7431 0.129 Uiso 1 4 e calc R . .
C1W C 0.5138(7) 0.0046(4) 0.4256(4) 0.123(2) Uani 1 4 e d . . .
H1WA H 0.4262 -0.0038 0.4091 0.148 Uiso 1 4 e calc R . .
H1WB H 0.5647 0.0137 0.3838 0.148 Uiso 1 4 e calc R . .
O2W O 0.5609(6) -0.0556(3) 0.4614(4) 0.185(2) Uani 1 4 e d . . .
C3W C 0.4820(7) -0.0677(4) 0.5262(4) 0.128(2) Uani 1 4 e d . . .
H3WA H 0.3940 -0.0772 0.5111 0.153 Uiso 1 4 e calc R . .
H3WB H 0.5142 -0.1086 0.5525 0.153 Uiso 1 4 e 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
O1A C1A 1.388(5) . ?
O1A C11A 1.405(5) . ?
C1A C2A 1.329(6) . ?
C1A C6A 1.463(5) . ?
C2A C3A 1.354(6) . ?
C2A C10A 1.572(5) . ?
C3A C4A 1.417(6) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.349(6) . ?
C4A C7A 1.468(7) . ?
C5A C6A 1.392(6) . ?
C5A H5A 0.9300 . ?
C6A C10D 1.487(6) . ?
C7A O8A 1.222(8) . ?
C7A C9A 1.334(8) . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A C6B 1.520(5) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
O1B C1B 1.370(5) . ?
O1B C11B 1.397(7) . ?
C1B C6B 1.367(5) . ?
C1B C2B 1.429(5) . ?
C2B C3B 1.371(5) . ?
C2B C10B 1.569(5) . ?
C3B C4B 1.392(5) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.382(5) . ?
C4B C7B 1.531(5) . ?
C5B C6B 1.402(5) . ?
C5B H5B 0.9300 . ?
C7B O8B 1.235(5) . ?
C7B C9B 1.314(6) . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B C6C 1.521(6) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
O1C C1C 1.406(5) . ?
O1C C11C 1.454(5) . ?
C1C C2C 1.390(8) . ?
C1C C6C 1.399(7) . ?
C2C C3C 1.421(8) . ?
C2C C10C 1.442(9) . ?
C3C C4C 1.375(9) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.386(7) . ?
C4C C7C 1.461(7) . ?
C5C C6C 1.366(6) . ?
C5C H5C 0.9300 . ?
C7C O8C' 1.232(3) . ?
C7C O8C 1.233(3) . ?
C7C C9C' 1.514(3) . ?
C7C C9C 1.515(3) . ?
C9C H9C1 0.9600 . ?
C9C H9C2 0.9600 . ?
C9C H9C3 0.9600 . ?
C9C' H9C4 0.9600 . ?
C9C' H9C5 0.9600 . ?
C9C' H9C6 0.9600 . ?
C10C C6D 1.525(7) . ?
C10C H10E 0.9700 . ?
C10C H10F 0.9700 . ?
C11C H11G 0.9600 . ?
C11C H11H 0.9600 . ?
C11C H11I 0.9600 . ?
O1D C1D 1.393(5) . ?
O1D C11D 1.401(5) . ?
C1D C6D 1.395(6) . ?
C1D C2D 1.409(6) . ?
C2D C3D 1.387(6) . ?
C2D C10D 1.504(5) . ?
C3D C4D 1.423(7) . ?
C3D H3D 0.9300 . ?
C4D C5D 1.327(7) . ?
C4D C7D 1.514(7) . ?
C5D C6D 1.406(6) . ?
C5D H5D 0.9300 . ?
C7D O8D 1.229(3) . ?
C7D O8D' 1.234(3) . ?
C7D C9D 1.513(3) . ?
C7D C9D' 1.514(3) . ?
C9D H9D1 0.9600 . ?
C9D H9D2 0.9600 . ?
C9D H9D3 0.9600 . ?
C9D' H9D4 0.9600 . ?
C9D' H9D5 0.9600 . ?
C9D' H9D6 0.9600 . ?
C10D H10G 0.9700 . ?
C10D H10H 0.9700 . ?
C11D H11J 0.9600 . ?
C11D H11K 0.9600 . ?
C11D H11L 0.9600 . ?
C1W O2W 1.401(8) . ?
C1W C3W 1.491(9) 3_656 ?
C1W H1WA 0.9700 . ?
C1W H1WB 0.9700 . ?
O2W C3W 1.497(8) . ?
C3W C1W 1.491(9) 3_656 ?
C3W H3WA 0.9700 . ?
C3W H3WB 0.9700 . ?
