#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180128 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/26/7102667.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_7102667
loop_
_publ_author_name
'Enright, Gary D'
'Udachin, Konstantin A'
'Ripmeester, John A'
_publ_section_title
;
 Electrostatic and short-range interactions compete in directing the
 structure of p-tert-butylcalix[4]arene inclusion compounds of
 fluorinated benzenes.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1360
_journal_page_last               1361
_journal_paper_doi               10.1039/b401269k
_journal_year                    2004
_chemical_formula_sum            'C56 H52 F12 O4'
_chemical_formula_weight         1016.98
_chemical_name_common            p-tert-butyl-calix(4)arene*hexafluorobenzene
_chemical_name_systematic
;
p-tert-butyl-calix[4]arene*hexafluorobenzene
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.220(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.310(4)
_cell_length_b                   22.415(4)
_cell_length_c                   9.8489(16)
_cell_measurement_temperature    173(2)
_cell_volume                     5064.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD Bruker Smart 1000'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14172
_diffrn_reflns_theta_full        20.98
_diffrn_reflns_theta_max         20.98
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9982
_exptl_absorpt_correction_T_min  0.9827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         2774
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1067P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                1780
_reflns_number_total             2774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401269k.txt
_cod_data_source_block           sadf1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7102667
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
O3 O 0.11512(9) 0.0000 0.5055(2) 0.0403(7) Uani 1 2 d S . .
O1 O 0.26546(9) 0.0000 0.4265(2) 0.0388(7) Uani 1 2 d S . .
O2 O 0.18989(7) 0.08213(7) 0.46592(14) 0.0400(5) Uani 1 1 d . . .
C1 C 0.27543(13) 0.0000 0.2914(3) 0.0271(9) Uani 1 2 d S . .
C2 C 0.28055(9) 0.05422(9) 0.2248(2) 0.0285(6) Uani 1 1 d . . .
C3 C 0.29332(9) 0.05260(10) 0.0931(2) 0.0295(7) Uani 1 1 d . . .
H3 H 0.2974 0.0887 0.0490 0.035 Uiso 1 1 calc R . .
C4 C 0.30040(13) 0.0000 0.0225(3) 0.0304(10) Uani 1 2 d S . .
C7 C 0.31716(15) 0.0000 -0.1200(3) 0.0386(11) Uani 1 2 d S . .
C8 C 0.27290(10) 0.11358(9) 0.2955(2) 0.0319(7) Uani 1 1 d . . .
H8A H 0.2859 0.1089 0.3941 0.038 Uiso 1 1 calc R . .
H8B H 0.2977 0.1432 0.2632 0.038 Uiso 1 1 calc R . .
C21 C 0.17034(10) 0.11821(9) 0.3513(2) 0.0312(7) Uani 1 1 d . . .
C22 C 0.11271(10) 0.13665(10) 0.3236(2) 0.0327(7) Uani 1 1 d . . .
C23 C 0.09680(10) 0.17675(10) 0.2171(2) 0.0355(7) Uani 1 1 d . . .
H23 H 0.0584 0.1900 0.1989 0.043 Uiso 1 1 calc R . .
C24 C 0.13483(10) 0.19827(10) 0.1362(2) 0.0328(7) Uani 1 1 d . . .
C25 C 0.19160(10) 0.17684(9) 0.1639(2) 0.0314(7) Uani 1 1 d . . .
H25 H 0.2179 0.1899 0.1095 0.038 Uiso 1 1 calc R . .
C26 C 0.21078(9) 0.13658(9) 0.2700(2) 0.0283(7) Uani 1 1 d . . .
C27 C 0.11451(10) 0.24409(10) 0.0214(2) 0.0373(7) Uani 1 1 d . . .
C28 C 0.06748(10) 0.11397(10) 0.4066(2) 0.0380(8) Uani 1 1 d . . .
H28A H 0.0861 0.1099 0.5024 0.046 Uiso 1 1 calc R . .
H28B H 0.0369 0.1437 0.4025 0.046 Uiso 1 1 calc R . .
C29 C 0.07548(11) 0.21291(11) -0.0989(3) 0.0508(9) Uani 1 1 d . . .
H29A H 0.0430 0.1948 -0.0668 0.076 Uiso 1 1 calc R . .
H29B H 0.0975 0.1827 -0.1362 0.076 Uiso 1 1 calc R . .
H29C H 0.0614 0.2416 -0.1693 0.076 Uiso 1 1 calc R . .
C30 C 0.16537(11) 0.27189(12) -0.0339(3) 0.0554(9) Uani 1 1 d . . .
H30A H 0.1508 0.3002 -0.1049 0.083 Uiso 1 1 calc R . .
H30B H 0.1867 0.2412 -0.0714 0.083 Uiso 1 1 calc R . .
H30C H 0.1907 0.2918 0.0397 0.083 Uiso 1 1 calc R . .
C31 C 0.08056(11) 0.29491(11) 0.0753(3) 0.0524(9) Uani 1 1 d . . .
H31A H 0.0480 0.2787 0.1104 0.079 Uiso 1 1 calc R . .
H31B H 0.0668 0.3221 0.0015 0.079 Uiso 1 1 calc R . .
H31C H 0.1057 0.3157 0.1479 0.079 Uiso 1 1 calc R . .
C41 C 0.06438(14) 0.0000 0.4051(3) 0.0329(10) Uani 1 2 d S . .
C44 C -0.03961(14) 0.0000 0.2116(3) 0.0399(11) Uani 1 2 d S . .
C45 C -0.01166(10) 0.05278(11) 0.2630(2) 0.0398(7) Uani 1 1 d . . .
H45 H -0.0288 0.0889 0.2319 0.048 Uiso 1 1 calc R . .
C46 C 0.03959(10) 0.05430(10) 0.3569(2) 0.0348(7) Uani 1 1 d . . .
C47 C -0.09566(16) 0.0000 0.1068(4) 0.0569(13) Uani 1 2 d S . .
C51 C -0.1407(2) -0.0520(2) 0.1632(5) 0.0499(17) Uani 0.50 1 d P A -1
H51A H -0.1771 -0.0535 0.1001 0.075 Uiso 0.50 1 calc PR A -1
H51B H -0.1475 -0.0409 0.2531 0.075 Uiso 0.50 1 calc PR A -1
H51C H -0.1224 -0.0905 0.1679 0.075 Uiso 0.50 1 calc PR A -1
C53 C -0.0838(2) -0.0370(3) -0.0291(4) 0.0541(18) Uani 0.50 1 d P A -1
H53A H -0.1188 -0.0378 -0.0971 0.081 Uiso 0.50 1 calc PR A -1
H53B H -0.0722 -0.0770 -0.0028 0.081 Uiso 0.50 1 calc PR A -1
H53C H -0.0533 -0.0177 -0.0669 0.081 Uiso 0.50 1 calc PR A -1
C55 C 0.3117(3) 0.0566(2) -0.1929(6) 0.076(2) Uani 0.50 1 d P B -1
H55A H 0.3233 0.0517 -0.2810 0.113 Uiso 0.50 1 calc PR B -1
H55B H 0.3363 0.0857 -0.1398 0.113 Uiso 0.50 1 calc PR B -1
H55C H 0.2719 0.0698 -0.2061 0.113 Uiso 0.50 1 calc PR B -1
C52 C -0.1248(2) -0.0499(2) 0.0776(6) 0.0592(19) Uani 0.50 1 d P A -2
H52A H -0.1592 -0.0422 0.0106 0.089 Uiso 0.50 1 calc PR A -2
H52B H -0.1357 -0.0657 0.1600 0.089 Uiso 0.50 1 calc PR A -2
H52C H -0.1008 -0.0783 0.0410 0.089 Uiso 0.50 1 calc PR A -2
C54 C 0.2771(3) 0.0476(3) -0.2118(6) 0.069(2) Uani 0.50 1 d P B -2
H54A H 0.2867 0.0486 -0.3026 0.103 Uiso 0.50 1 calc PR B -2
H54B H 0.2834 0.0863 -0.1702 0.103 Uiso 0.50 1 calc PR B -2
H54C H 0.2369 0.0366 -0.2182 0.103 Uiso 0.50 1 calc PR B -2
C56 C 0.3781(2) 0.0288(2) -0.1054(5) 0.068(2) Uani 0.50 1 d P B -2
H56A H 0.3901 0.0296 -0.1937 0.103 Uiso 0.50 1 calc PR B -2
H56B H 0.4055 0.0060 -0.0417 0.103 Uiso 0.50 1 calc PR B -2
H56C H 0.3765 0.0689 -0.0716 0.103 Uiso 0.50 1 calc PR B -2
C101 C 0.07950(13) 0.47042(18) 0.5631(3) 0.1060(19) Uani 1 1 d . . .
C102 C 0.05764(15) 0.4402(2) 0.6595(4) 0.1084(15) Uani 1 1 d . . .
C103 C 0.03410(14) 0.46973(17) 0.7562(3) 0.1024(18) Uani 1 1 d . . .
F101 F 0.10182(9) 0.44059(14) 0.4647(2) 0.1499(11) Uani 1 1 d . . .
F102 F 0.05774(13) 0.38064(14) 0.6615(3) 0.1675(13) Uani 1 1 d . . .
F103 F 0.01165(10) 0.44015(13) 0.8522(2) 0.1401(10) Uani 1 1 d . . .
F201 F 0.3372(2) 0.17661(17) 0.6225(4) 0.1484(10) Uani 0.50 1 d PDU C -1
F202 F 0.2330(2) 0.18145(17) 0.6962(4) 0.1403(13) Uani 0.50 1 d PDU C -1
F203 F 0.1516(2) 0.2573(2) 0.5596(5) 0.1496(12) Uani 0.50 1 d PDU C -1
F204 F 0.1795(2) 0.32780(19) 0.3597(5) 0.1484(10) Uani 0.50 1 d PDU C -1
F205 F 0.2835(3) 0.32174(18) 0.2829(4) 0.1403(13) Uani 0.50 1 d PDU C -1
F206 F 0.3639(2) 0.2457(2) 0.4189(5) 0.1496(12) Uani 0.50 1 d PDU C -1
C201 C 0.2984(2) 0.2132(2) 0.5565(5) 0.0811(14) Uani 0.50 1 d PDU C -1
C202 C 0.2444(2) 0.21717(19) 0.5910(5) 0.0988(19) Uani 0.50 1 d PDU C -1
C203 C 0.2046(3) 0.2540(2) 0.5279(5) 0.0879(16) Uani 0.50 1 d PDU C -1
C204 C 0.2178(2) 0.2898(3) 0.4212(5) 0.0811(14) Uani 0.50 1 d PDU C -1
C205 C 0.2719(2) 0.2868(2) 0.3880(6) 0.0988(19) Uani 0.50 1 d PDU C -1
C206 C 0.3115(3) 0.2506(2) 0.4533(6) 0.0879(16) Uani 0.50 1 d PDU C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C2 119.50(14) . .
O1 C1 C2 119.50(14) . 6
C2 C1 C2 121.0(3) . 6
C3 C2 C1 118.0(2) . .
C3 C2 C8 120.87(19) . .
C1 C2 C8 121.2(2) . .
C2 C3 C4 123.7(2) . .
C3 C4 C3 115.6(3) . 6
C3 C4 C7 122.17(14) . .
C3 C4 C7 122.17(14) 6 .
C55 C7 C55 121.7(5) . 6
C55 C7 C4 116.2(3) . .
C55 C7 C4 116.2(3) 6 .
C55 C7 C56 71.2(3) . .
C55 C7 C56 114.2(4) 6 .
C4 C7 C56 107.2(3) . .
C55 C7 C56 114.2(4) . 6
C55 C7 C56 71.2(3) 6 6
C4 C7 C56 107.2(3) . 6
C56 C7 C56 49.5(4) . 6
C55 C7 C54 108.3(4) . 6
C55 C7 C54 30.9(3) 6 6
C4 C7 C54 107.7(3) . 6
C56 C7 C54 140.5(4) . 6
C56 C7 C54 102.1(3) 6 6
C55 C7 C54 30.9(3) . .
C55 C7 C54 108.3(4) 6 .
C4 C7 C54 107.7(3) . .
C56 C7 C54 102.1(3) . .
C56 C7 C54 140.5(4) 6 .
C54 C7 C54 84.3(5) 6 .
C26 C8 C2 113.98(17) . .
C22 C21 O2 119.8(2) . .
C22 C21 C26 121.7(2) . .
O2 C21 C26 118.37(19) . .
C23 C22 C21 117.7(2) . .
C23 C22 C28 120.3(2) . .
C21 C22 C28 122.1(2) . .
C24 C23 C22 123.5(2) . .
C23 C24 C25 117.0(2) . .
C23 C24 C27 120.8(2) . .
C25 C24 C27 122.2(2) . .
C24 C25 C26 122.6(2) . .
C25 C26 C21 117.4(2) . .
C25 C26 C8 121.0(2) . .
C21 C26 C8 121.66(19) . .
C30 C27 C29 107.7(2) . .
C30 C27 C31 107.6(2) . .
C29 C27 C31 109.58(19) . .
C30 C27 C24 112.24(19) . .
C29 C27 C24 109.13(19) . .
C31 C27 C24 110.6(2) . .
C46 C28 C22 114.42(19) . .
C46 C41 C46 121.7(3) 6 .
C46 C41 O3 119.17(14) 6 .
C46 C41 O3 119.17(14) . .
C45 C44 C45 115.2(3) . 6
C45 C44 C47 122.40(14) . .
C45 C44 C47 122.40(14) 6 .
C46 C45 C44 123.8(2) . .
C45 C46 C41 117.7(2) . .
C45 C46 C28 120.4(2) . .
C41 C46 C28 121.9(2) . .
C52 C47 C52 116.7(5) 6 .
C52 C47 C44 119.9(3) 6 .
C52 C47 C44 119.9(3) . .
C52 C47 C53 114.1(4) 6 .
C52 C47 C53 63.1(4) . .
C44 C47 C53 107.8(3) . .
C52 C47 C53 63.1(4) 6 6
C52 C47 C53 114.1(4) . 6
C44 C47 C53 107.8(3) . 6
C53 C47 C53 60.7(4) . 6
C52 C47 C51 34.4(3) 6 6
C52 C47 C51 109.0(4) . 6
C44 C47 C51 106.3(2) . 6
C53 C47 C51 143.7(3) . 6
C53 C47 C51 97.0(3) 6 6
C52 C47 C51 109.0(4) 6 .
C52 C47 C51 34.4(3) . .
C44 C47 C51 106.3(2) . .
C53 C47 C51 97.0(3) . .
C53 C47 C51 143.7(3) 6 .
C51 C47 C51 85.0(4) 6 .
C101 C101 C102 120.4(3) 6_565 .
C101 C101 F101 119.6(2) 6_565 .
C102 C101 F101 120.0(4) . .
F102 C102 C101 121.1(4) . .
F102 C102 C103 118.6(4) . .
C101 C102 C103 120.3(4) . .
F103 C103 C103 119.8(2) . 6_565
F103 C103 C102 121.0(4) . .
C103 C103 C102 119.3(3) 6_565 .
F201 C201 C202 120.3(5) . .
F201 C201 C206 121.4(5) . .
C202 C201 C206 118.3(5) . .
C203 C202 C201 121.9(5) . .
C203 C202 F202 120.6(5) . .
C201 C202 F202 117.5(4) . .
C202 C203 F203 122.1(5) . .
C202 C203 C204 119.1(6) . .
F203 C203 C204 118.8(5) . .
F204 C204 C205 120.5(5) . .
F204 C204 C203 120.1(5) . .
C205 C204 C203 119.3(5) . .
C206 C205 C204 121.0(6) . .
C206 C205 F205 120.7(6) . .
C204 C205 F205 118.2(5) . .
C205 C206 F206 121.7(6) . .
C205 C206 C201 120.4(6) . .
F206 C206 C201 117.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C41 1.401(3) .
O1 C1 1.390(4) .
O2 C21 1.398(3) .
C1 C2 1.396(3) .
C1 C2 1.396(3) 6
C2 C3 1.382(3) .
C2 C8 1.527(3) .
C3 C4 1.393(3) .
C4 C3 1.393(3) 6
C4 C7 1.522(5) .
C7 C55 1.452(6) .
C7 C55 1.452(6) 6
C7 C56 1.544(6) .
C7 C56 1.544(6) 6
C7 C54 1.591(6) 6
C7 C54 1.591(6) .
C8 C26 1.516(3) .
C21 C22 1.386(3) .
C21 C26 1.402(3) .
C22 C23 1.381(3) .
C22 C28 1.531(3) .
C23 C24 1.379(3) .
C24 C25 1.389(3) .
C24 C27 1.539(3) .
C25 C26 1.393(3) .
C27 C30 1.523(4) .
C27 C29 1.529(3) .
C27 C31 1.534(4) .
C28 C46 1.529(3) .
C41 C46 1.394(3) 6
C41 C46 1.394(3) .
C44 C45 1.401(3) .
C44 C45 1.401(3) 6
C44 C47 1.515(5) .
C45 C46 1.375(3) .
C47 C52 1.314(6) 6
C47 C52 1.314(6) .
C47 C53 1.639(6) .
C47 C53 1.639(6) 6
C47 C51 1.725(6) 6
C47 C51 1.725(6) .
C101 C101 1.326(8) 6_565
C101 C102 1.339(5) .
C101 F101 1.354(4) .
C102 F102 1.335(5) .
C102 C103 1.353(5) .
C103 F103 1.335(4) .
C103 C103 1.357(8) 6_565
F201 C201 1.305(6) .
F202 C202 1.372(6) .
F203 C203 1.330(8) .
F204 C204 1.303(7) .
F205 C205 1.363(7) .
F206 C206 1.329(8) .
C201 C202 1.365(7) .
C201 C206 1.392(7) .
C202 C203 1.313(6) .
C203 C204 1.398(7) .
C204 C205 1.359(7) .
C205 C206 1.310(7) .
