#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:48:11 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180356 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/25/7202566.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_7202566
loop_
_publ_author_name
'Lavy, Tali'
'Kaftory, Menahem'
_publ_section_title
;
 Channels formation through photodimerization of guest molecules within
 solid inclusion compounds
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              123
_journal_paper_doi               10.1039/b615032b
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         '(C30 H22 O2), 2(C5 H5 N O)'
_chemical_formula_sum            'C20 H16 N O2'
_chemical_formula_weight         302.34
_chemical_name_common
;1,1,6,6-tetraphenyl-2,4- hexadiyne-1,6-diol bis(2-(1H)-
pyridone) clathrate
;
_chemical_name_systematic
;
1,1,6,6-tetraphenyl-2,4- hexadiyne-1,6-diol
bis(2-(1H)-pyridone) clathrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.0897(14)
_cell_angle_beta                 75.6634(13)
_cell_angle_gamma                81.160(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7919(2)
_cell_length_b                   8.0674(3)
_cell_length_c                   13.4552(6)
_cell_measurement_reflns_used    2756
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     808.73(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4896
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.026
_refine_ls_extinction_coef       0.056(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0611P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                1881
_reflns_number_total             2854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615032b.txt
_cod_data_source_block           pyr102r0
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        808.72(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202566
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O1 O 0.85458(12) 0.08066(13) 0.23549(7) 0.0502(3) Uani 1 1 d . . .
H1O1 H 0.926(2) 0.019(2) 0.2724(14) 0.092(6) Uiso 1 1 d . . .
C1 C 0.53950(17) -0.00185(17) 0.44770(10) 0.0503(4) Uani 1 1 d . . .
C2 C 0.60691(17) -0.00499(17) 0.35827(10) 0.0482(4) Uani 1 1 d . . .
C3 C 0.70276(15) -0.00475(16) 0.24839(9) 0.0419(3) Uani 1 1 d . . .
C4 C 0.76036(16) -0.18622(17) 0.21444(9) 0.0421(3) Uani 1 1 d . . .
C5 C 0.92943(17) -0.23453(19) 0.15398(10) 0.0536(4) Uani 1 1 d . . .
H5 H 1.0105 -0.1574 0.1349 0.064 Uiso 1 1 calc R . .
C6 C 0.9783(2) -0.3966(2) 0.12188(11) 0.0637(4) Uani 1 1 d . . .
H6 H 1.0927 -0.4282 0.0818 0.076 Uiso 1 1 calc R . .
C7 C 0.8606(2) -0.5110(2) 0.14833(11) 0.0652(4) Uani 1 1 d . . .
H7 H 0.8949 -0.6203 0.1268 0.078 Uiso 1 1 calc R . .
C8 C 0.6914(2) -0.4642(2) 0.20679(12) 0.0663(4) Uani 1 1 d . . .
H8 H 0.6103 -0.5415 0.2241 0.080 Uiso 1 1 calc R . .
C9 C 0.64113(19) -0.30233(18) 0.24009(11) 0.0559(4) Uani 1 1 d . . .
H9 H 0.5265 -0.2714 0.2800 0.067 Uiso 1 1 calc R . .
C10 C 0.58535(16) 0.08838(16) 0.17995(9) 0.0426(3) Uani 1 1 d . . .
C11 C 0.66410(18) 0.14024(19) 0.08084(10) 0.0549(4) Uani 1 1 d . . .
H11 H 0.7880 0.1232 0.0579 0.066 Uiso 1 1 calc R . .
C12 C 0.5613(2) 0.2170(2) 0.01557(11) 0.0665(4) Uani 1 1 d . . .
H12 H 0.6161 0.2519 -0.0508 0.080 Uiso 1 1 calc R . .
C13 C 0.3780(2) 0.2422(2) 0.04820(13) 0.0720(5) Uani 1 1 d . . .
H13 H 0.3085 0.2941 0.0042 0.086 Uiso 1 1 calc R . .
C14 C 0.2989(2) 0.1905(2) 0.14563(14) 0.0774(5) Uani 1 1 d . . .
H14 H 0.1749 0.2066 0.1679 0.093 Uiso 1 1 calc R . .
C15 C 0.40148(18) 0.1142(2) 0.21188(11) 0.0607(4) Uani 1 1 d . . .
H15 H 0.3459 0.0802 0.2783 0.073 Uiso 1 1 calc R . .
O2 O 1.03942(15) -0.06948(17) 0.37506(8) 0.0816(4) Uani 1 1 d . . .
N1 N 1.11918(18) -0.2147(2) 0.51076(11) 0.0717(4) Uani 1 1 d . . .
C16 C 1.10552(19) -0.2069(2) 0.41211(13) 0.0658(4) Uani 1 1 d . . .
C17 C 1.1692(2) -0.3560(3) 0.35910(14) 0.0810(5) Uani 1 1 d . . .
H17 H 1.1616 -0.3586 0.2914 0.097 Uiso 1 1 calc R . .
C18 C 1.2416(2) -0.4958(3) 0.40575(17) 0.0870(6) Uani 1 1 d . . .
H18 H 1.2841 -0.5925 0.3692 0.104 Uiso 1 1 calc R . .
C19 C 1.2532(2) -0.4967(3) 0.50697(17) 0.0903(6) Uani 1 1 d . . .
H19 H 1.3021 -0.5926 0.5391 0.108 Uiso 1 1 calc R . .
C20 C 1.1915(3) -0.3544(3) 0.55719(15) 0.0884(6) Uani 1 1 d . . .
H20 H 1.1985 -0.3518 0.6250 0.106 Uiso 1 1 calc R . .
H1N H 1.060(2) -0.114(3) 0.5629(14) 0.105(6) Uiso 1 1 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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
C3 O1 H1O1 106.1(11) . . ?
C2 C1 C1 179.9(2) . 2_656 ?
C1 C2 C3 175.74(14) . . ?
O1 C3 C2 108.44(10) . . ?
O1 C3 C10 107.66(10) . . ?
C2 C3 C10 111.63(10) . . ?
O1 C3 C4 110.71(10) . . ?
C2 C3 C4 109.91(10) . . ?
C10 C3 C4 108.48(10) . . ?
C9 C4 C5 118.74(13) . . ?
C9 C4 C3 120.45(11) . . ?
C5 C4 C3 120.75(12) . . ?
C6 C5 C4 120.30(14) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 120.65(13) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.75(14) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 120.14(14) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 120.41(13) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C15 C10 C11 118.47(12) . . ?
C15 C10 C3 122.03(11) . . ?
C11 C10 C3 119.39(11) . . ?
C12 C11 C10 120.78(13) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.29(14) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.38(14) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.65(14) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 120.43(13) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C16 N1 C20 123.29(18) . . ?
C16 N1 H1N 123.1(10) . . ?
C20 N1 H1N 113.3(9) . . ?
O2 C16 N1 118.52(17) . . ?
O2 C16 C17 125.67(16) . . ?
N1 C16 C17 115.81(17) . . ?
C18 C17 C16 120.80(17) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 117.88(19) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C19 C20 N1 121.19(19) . . ?
C19 C20 H20 119.4 . . ?
N1 C20 H20 119.4 . . ?
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
O1 C3 1.4257(15) . ?
O1 H1O1 0.904(18) . ?
C1 C2 1.1886(16) . ?
C1 C1 1.390(2) 2_656 ?
C2 C3 1.4821(16) . ?
C3 C10 1.5287(17) . ?
C3 C4 1.5377(18) . ?
C4 C9 1.3831(18) . ?
C4 C5 1.3838(17) . ?
C5 C6 1.380(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(2) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.3782(18) . ?
C10 C11 1.3813(17) . ?
C11 C12 1.378(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(2) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
O2 C16 1.265(2) . ?
N1 C16 1.3531(19) . ?
N1 C20 1.355(2) . ?
N1 H1N 1.09(2) . ?
C16 C17 1.411(3) . ?
C17 C18 1.357(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.344(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C3 155(100) 2_656 . . . ?
C1 C2 C3 O1 -12.7(19) . . . . ?
C1 C2 C3 C10 -131.1(19) . . . . ?
C1 C2 C3 C4 108.5(19) . . . . ?
O1 C3 C4 C9 166.22(11) . . . . ?
C2 C3 C4 C9 46.44(15) . . . . ?
C10 C3 C4 C9 -75.86(14) . . . . ?
O1 C3 C4 C5 -16.66(16) . . . . ?
C2 C3 C4 C5 -136.43(12) . . . . ?
C10 C3 C4 C5 101.27(13) . . . . ?
C9 C4 C5 C6 -1.3(2) . . . . ?
C3 C4 C5 C6 -178.44(12) . . . . ?
C4 C5 C6 C7 0.6(2) . . . . ?
C5 C6 C7 C8 0.5(2) . . . . ?
C6 C7 C8 C9 -1.0(2) . . . . ?
C5 C4 C9 C8 0.8(2) . . . . ?
C3 C4 C9 C8 177.99(12) . . . . ?
C7 C8 C9 C4 0.3(2) . . . . ?
O1 C3 C10 C15 -139.89(13) . . . . ?
C2 C3 C10 C15 -20.99(18) . . . . ?
C4 C3 C10 C15 100.26(14) . . . . ?
O1 C3 C10 C11 43.91(16) . . . . ?
C2 C3 C10 C11 162.81(12) . . . . ?
C4 C3 C10 C11 -75.94(15) . . . . ?
C15 C10 C11 C12 0.4(2) . . . . ?
C3 C10 C11 C12 176.74(14) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C11 C10 C15 C14 0.0(2) . . . . ?
C3 C10 C15 C14 -176.24(15) . . . . ?
C13 C14 C15 C10 -0.4(3) . . . . ?
C20 N1 C16 O2 -178.50(15) . . . . ?
C20 N1 C16 C17 1.0(2) . . . . ?
O2 C16 C17 C18 178.47(15) . . . . ?
N1 C16 C17 C18 -1.0(2) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 N1 0.4(3) . . . . ?
C16 N1 C20 C19 -0.7(3) . . . . ?
