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#$Date: 2016-03-26 22:19:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180500 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/69/7216955.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_7216955
loop_
_publ_author_name
'Caira, Mino R.'
'Nassimbeni, Luigi R.'
'Toda, Fumio'
'Vujovic, Dejana'
_publ_section_title
;
 Inclusion by a diol host compound: structure and dynamics of volatile
 guest exchange
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2119
_journal_paper_doi               10.1039/b105248a
_journal_year                    2001
_chemical_formula_sum            'C38 H30 O4'
_chemical_formula_weight         550.62
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.061(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2907(4)
_cell_length_b                   16.0716(9)
_cell_length_c                   11.4225(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1519.82(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5754
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3412
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          1.799
_refine_ls_shift/su_mean         0.475
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1443P)²+1.7956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.2722
_reflns_number_gt                2524
_reflns_number_total             3412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105248a.txt
_cod_data_source_block           c:\dejana\struct~1\t7thf\t7thf
_cod_database_code               7216955
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8623(2) 0.04221(13) 0.16043(16) 0.0322(5) Uani 1 1 d D . .
C1 C 0.8013(3) -0.01982(16) 0.2361(2) 0.0260(5) Uani 1 1 d . . .
C2 C 0.8845(3) -0.01144(16) 0.3537(2) 0.0275(5) Uani 1 1 d . . .
C3 C 0.9579(3) -0.00435(16) 0.4470(2) 0.0282(6) Uani 1 1 d . . .
C1A C 0.6180(3) -0.00871(16) 0.2429(2) 0.0275(5) Uani 1 1 d . . .
C6A C 0.5176(3) -0.03377(19) 0.1478(2) 0.0374(7) Uani 1 1 d . . .
H6A H 0.5612 -0.0606 0.0846 0.045 Uiso 1 1 calc R . .
C1B C 0.8421(3) -0.10515(17) 0.1869(2) 0.0295(6) Uani 1 1 d . . .
C2A C 0.5499(3) 0.0299(2) 0.3366(2) 0.0382(7) Uani 1 1 d . . .
H2A H 0.6153 0.0464 0.4011 0.046 Uiso 1 1 calc R . .
C3A C 0.3844(4) 0.0443(2) 0.3349(3) 0.0476(8) Uani 1 1 d . . .
H3A H 0.3398 0.0702 0.3984 0.057 Uiso 1 1 calc R . .
C2B C 0.9109(3) -0.11396(19) 0.0794(2) 0.0371(6) Uani 1 1 d . . .
H2B H 0.9372 -0.0671 0.0366 0.044 Uiso 1 1 calc R . .
C5A C 0.3523(3) -0.0188(2) 0.1470(3) 0.0455(8) Uani 1 1 d . . .
H5A H 0.2861 -0.0355 0.0830 0.055 Uiso 1 1 calc R . .
C6B C 0.8055(4) -0.17624(19) 0.2488(3) 0.0447(7) Uani 1 1 d . . .
H6B H 0.7636 -0.1703 0.3223 0.054 Uiso 1 1 calc R . .
C3B C 0.9404(4) -0.1926(2) 0.0361(3) 0.0511(8) Uani 1 1 d . . .
H3B H 0.9858 -0.1979 -0.0362 0.061 Uiso 1 1 calc R . .
C4A C 0.2861(3) 0.0203(2) 0.2398(3) 0.0462(8) Uani 1 1 d . . .
H4A H 0.1756 0.0307 0.2384 0.055 Uiso 1 1 calc R . .
C4B C 0.9045(5) -0.2624(2) 0.0970(4) 0.0576(10) Uani 1 1 d . . .
H4B H 0.9286 -0.3148 0.0683 0.069 Uiso 1 1 calc R . .
C5B C 0.8282(3) -0.25343(12) 0.2073(2) 0.0591(10) Uani 1 1 d . . .
H5B H 0.7956 -0.2999 0.2484 0.071 Uiso 1 1 calc R . .
O1GB O 0.7053(3) 0.19342(12) 0.1813(2) 0.0523(12) Uiso 0.781(11) 1 d PR A 1
O1GA O 0.7493(3) 0.19522(12) 0.1400(2) 0.037(3) Uiso 0.219(11) 1 d PR A .
C2GB C 0.7316(3) 0.27860(12) 0.2039(2) 0.0684(16) Uiso 0.845(14) 1 d PR A 1
H2G1 H 0.8443 0.2888 0.2268 0.082 Uiso 0.845(14) 1 calc PR A 1
H2G2 H 0.6658 0.2974 0.2664 0.082 Uiso 0.845(14) 1 calc PR A 1
C2GA C 0.7872(19) 0.2788(9) 0.1721(14) 0.025(5) Uiso 0.155(14) 1 d P . .
H2G3 H 0.9003 0.2912 0.1627 0.030 Uiso 0.155(14) 1 calc PR A 1
H2G4 H 0.7610 0.2904 0.2523 0.030 Uiso 0.155(14) 1 calc PR A 1
C3G C 0.6840(7) 0.3242(4) 0.0893(5) 0.0880(15) Uiso 1 1 d . A 1
C5GB C 0.5535(10) 0.1939(5) 0.1218(8) 0.058(3) Uiso 0.496(16) 1 d P A 1
H5G1 H 0.4689 0.2057 0.1748 0.070 Uiso 0.496(16) 1 calc PR A 1
H5G2 H 0.5312 0.1409 0.0836 0.070 Uiso 0.496(16) 1 calc PR A 1
C5GA C 0.6081(13) 0.1924(6) 0.0573(10) 0.075(4) Uiso 0.504(16) 1 d P . .
H5G3 H 0.6333 0.1607 -0.0116 0.090 Uiso 0.504(16) 1 calc PR A 1
H5G4 H 0.5188 0.1654 0.0936 0.090 Uiso 0.504(16) 1 calc PR A 1
C4G C 0.5682(8) 0.2668(4) 0.0276(5) 0.0963(16) Uiso 1 1 d . A 1
H1 H 0.846(5) 0.0998(17) 0.178(3) 0.069(12) Uiso 1 1 d D . .
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'
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_3
O1 C1 C2 108.78(19) .
O1 C1 C1B 108.2(2) .
C2 C1 C1B 108.3(2) .
O1 C1 C1A 109.43(19) .
C2 C1 C1A 110.9(2) .
C1B C1 C1A 111.2(2) .
C3 C2 C1 177.3(2) .
C2 C3 C3 179.5(4) 3_756
C2A C1A C6A 118.8(2) .
C2A C1A C1 122.5(2) .
C6A C1A C1 118.6(2) .
C5A C6A C1A 120.2(3) .
C6B C1B C2B 118.6(3) .
C6B C1B C1 119.6(2) .
C2B C1B C1 121.8(2) .
C1A C2A C3A 120.5(3) .
C4A C3A C2A 120.4(3) .
C3B C2B C1B 119.8(3) .
C4A C5A C6A 120.6(3) .
C5B C6B C1B 122.8(3) .
C4B C3B C2B 121.5(3) .
C5A C4A C3A 119.5(3) .
C3B C4B C5B 118.8(3) .
C6B C5B C4B 118.3(3) .
C5GB O1GB C2GB 102.2(4) .
C2GA O1GA C5GA 110.7(7) .
O1GB C2GB C3G 106.1(2) .
O1GA C2GA C3G 101.1(9) .
C2GA C3G C4G 110.2(8) .
C2GA C3G C2GB 23.1(7) .
C4G C3G C2GB 103.9(4) .
O1GB C5GB C4G 103.4(6) .
C4G C5GA O1GA 109.1(7) .
C5GA C4G C3G 107.6(7) .
C5GA C4G C5GB 33.5(6) .
C3G C4G C5GB 101.9(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.429(3) .
C1 C2 1.483(3) .
C1 C1B 1.527(4) .
C1 C1A 1.537(3) .
C2 C3 1.204(3) .
C3 C3 1.373(5) 3_756
C1A C2A 1.383(4) .
C1A C6A 1.393(3) .
C6A C5A 1.391(4) .
C1B C6B 1.386(4) .
C1B C2B 1.388(4) .
C2A C3A 1.390(4) .
C3A C4A 1.378(5) .
C2B C3B 1.384(4) .
C5A C4A 1.372(5) .
C6B C5B 1.345(4) .
C3B C4B 1.360(6) .
C4B C5B 1.446(5) .
O1GB C5GB 1.398(8) .
O1GB C2GB 1.4078 .
O1GA C2GA 1.422(15) .
O1GA C5GA 1.465(10) .
C2GB C3G 1.533(6) .
C2GA C3G 1.440(16) .
C3G C4G 1.482(8) .
C5GB C4G 1.601(11) .
C5GA C4G 1.282(11) .
