#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:48:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180356 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/25/7202564.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_7202564
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), (C10 H10 N2 O2)'
_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 (3,7-
Diazatricyclo(4.2.2.22,5)dodeca-9,11-diene-4,8-dione) clathrate
;
_chemical_name_systematic
;
1,1,6,6-tetraphenyl-2,4- hexadiyne-1,6-diol
(3,7-Diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione)
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                95.93(5)
_cell_angle_beta                 93.28(5)
_cell_angle_gamma                100.18(6)
_cell_formula_units_Z            2
_cell_length_a                   6.151(6)
_cell_length_b                   9.114(11)
_cell_length_c                   13.112(2)
_cell_measurement_reflns_used    399
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.62
_cell_volume                     717.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.575
_diffrn_measured_fraction_theta_max 0.575
_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  0.110
_diffrn_reflns_av_sigmaI/netI    0.107
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5895
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9734
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_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         0.224
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.485
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.485
_refine_ls_R_factor_all          0.2102
_refine_ls_R_factor_gt           0.1324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3794
_refine_ls_wR_factor_ref         0.4203
_reflns_number_gt                769
_reflns_number_total             1463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615032b.txt
_cod_data_source_block           pyr102rest1
_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        717.5(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202564
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 0.4623(12) 0.5237(8) 0.7228(5) 0.091(2) Uani 1 1 d . . .
H1O1 H 0.4713 0.4361 0.7285 0.136 Uiso 1 1 calc R . .
C1 C 0.054(2) 0.5082(11) 0.5482(8) 0.093(3) Uani 1 1 d . . .
C2 C 0.138(2) 0.5216(12) 0.6321(8) 0.091(3) Uani 1 1 d . . .
C3 C 0.2468(17) 0.5433(12) 0.7338(7) 0.077(3) Uani 1 1 d . . .
C4 C 0.137(2) 0.4508(12) 0.8051(8) 0.086(3) Uani 1 1 d . . .
C5 C 0.249(2) 0.4330(14) 0.8955(8) 0.093(3) Uani 1 1 d . . .
H5 H 0.3977 0.4764 0.9095 0.112 Uiso 1 1 calc R . .
C6 C 0.141(3) 0.3519(14) 0.9637(9) 0.103(4) Uani 1 1 d . . .
H6 H 0.2144 0.3439 1.0262 0.124 Uiso 1 1 calc R . .
C7 C -0.070(3) 0.2830(16) 0.9434(9) 0.111(5) Uani 1 1 d . . .
H7 H -0.1398 0.2280 0.9922 0.134 Uiso 1 1 calc R . .
C8 C -0.184(2) 0.2913(14) 0.8537(10) 0.109(4) Uani 1 1 d . . .
H8 H -0.3304 0.2434 0.8386 0.131 Uiso 1 1 calc R . .
C9 C -0.070(2) 0.3744(13) 0.7870(8) 0.091(3) Uani 1 1 d . . .
H9 H -0.1429 0.3784 0.7234 0.109 Uiso 1 1 calc R . .
C10 C 0.2555(19) 0.7045(11) 0.7761(7) 0.077(3) Uani 1 1 d . . .
C11 C 0.071(2) 0.7627(12) 0.7745(7) 0.092(3) Uani 1 1 d . . .
H11 H -0.0614 0.7038 0.7451 0.111 Uiso 1 1 calc R . .
C12 C 0.072(2) 0.9126(13) 0.8168(9) 0.097(4) Uani 1 1 d . . .
H12 H -0.0554 0.9542 0.8125 0.117 Uiso 1 1 calc R . .
C13 C 0.257(3) 0.9899(11) 0.8617(9) 0.098(4) Uani 1 1 d . . .
H13 H 0.2578 1.0858 0.8940 0.118 Uiso 1 1 calc R . .
C14 C 0.448(3) 0.9358(12) 0.8633(8) 0.101(4) Uani 1 1 d . . .
H14 H 0.5796 0.9967 0.8912 0.122 Uiso 1 1 calc R . .
C15 C 0.445(2) 0.7869(11) 0.8224(8) 0.088(3) Uani 1 1 d . . .
H15 H 0.5725 0.7458 0.8274 0.106 Uiso 1 1 calc R . .
O2 O 0.4232(15) 1.2290(10) 0.6717(7) 0.116(3) Uani 1 1 d . . .
N1 N 0.3036(17) 1.0029(11) 0.5994(7) 0.096(3) Uani 1 1 d . . .
H1 H 0.2509 0.9767 0.6555 0.116 Uiso 1 1 d R . .
C16 C 0.4035(19) 1.1408(15) 0.5958(9) 0.090(3) Uani 1 1 d . . .
C17 C 0.493(2) 1.1697(14) 0.4977(10) 0.102(4) Uani 1 1 d . . .
H17 H 0.5275 1.2784 0.4953 0.123 Uiso 1 1 d R . .
C18 C 0.331(3) 1.1048(18) 0.4163(10) 0.112(4) Uani 1 1 d . . .
H18 H 0.2964 1.1580 0.3627 0.135 Uiso 1 1 d R . .
C19 C 0.235(3) 0.972(2) 0.4187(9) 0.113(4) Uani 1 1 d . . .
H19 H 0.1361 0.9223 0.3643 0.135 Uiso 1 1 d R . .
C20 C 0.283(2) 0.8975(16) 0.5065(10) 0.105(4) Uani 1 1 d . . .
H20 H 0.1595 0.8153 0.5118 0.126 Uiso 1 1 d R . .
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'
N N 0.0061 0.0033 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 H1O1 109.5 . . ?
C2 C1 C1 176.9(17) . 2_566 ?
C1 C2 C3 177.5(12) . . ?
O1 C3 C2 106.7(8) . . ?
O1 C3 C4 112.9(9) . . ?
C2 C3 C4 114.7(10) . . ?
O1 C3 C10 107.4(9) . . ?
C2 C3 C10 107.5(9) . . ?
C4 C3 C10 107.3(8) . . ?
C9 C4 C5 116.6(11) . . ?
C9 C4 C3 123.3(10) . . ?
C5 C4 C3 120.1(12) . . ?
C6 C5 C4 119.3(13) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C7 C6 C5 121.5(12) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 121.4(14) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 115.6(14) . . ?
C7 C8 H8 122.2 . . ?
C9 C8 H8 122.2 . . ?
C4 C9 C8 125.4(12) . . ?
C4 C9 H9 117.3 . . ?
C8 C9 H9 117.3 . . ?
C11 C10 C15 119.6(10) . . ?
C11 C10 C3 120.0(11) . . ?
C15 C10 C3 120.2(10) . . ?
C10 C11 C12 121.4(12) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 117.9(12) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C12 C13 C14 122.4(10) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 119.4(12) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C10 C15 C14 119.2(12) . . ?
C10 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C16 N1 C20 118.2(11) . . ?
C16 N1 H1 120.0 . . ?
C20 N1 H1 121.8 . . ?
O2 C16 N1 119.2(12) . . ?
O2 C16 C17 126.0(12) . . ?
N1 C16 C17 114.7(10) . . ?
C18 C17 C16 109.4(13) . . ?
C18 C17 C20 113.3(10) . 2_676 ?
C16 C17 C20 107.0(10) . 2_676 ?
C18 C17 H17 108.9 . . ?
C16 C17 H17 108.9 . . ?
C20 C17 H17 109.4 2_676 . ?
C19 C18 C17 117.8(13) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 121.8 . . ?
C18 C19 C20 118.3(13) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 121.1 . . ?
C19 C20 N1 109.5(11) . . ?
C19 C20 C17 114.1(11) . 2_676 ?
N1 C20 C17 107.9(10) . 2_676 ?
C19 C20 H20 108.6 . . ?
N1 C20 H20 108.2 . . ?
C17 C20 H20 108.5 2_676 . ?
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 1.382(12) . ?
O1 H1O1 0.8200 . ?
C1 C2 1.173(13) . ?
C1 C1 1.38(2) 2_566 ?
C2 C3 1.436(14) . ?
C3 C4 1.441(16) . ?
C3 C10 1.507(14) . ?
C4 C9 1.336(17) . ?
C4 C5 1.375(16) . ?
C5 C6 1.348(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.335(18) . ?
C6 H6 0.9300 . ?
C7 C8 1.350(17) . ?
C7 H7 0.9300 . ?
C8 C9 1.359(17) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.337(16) . ?
C10 C15 1.344(15) . ?
C11 C12 1.419(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.301(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.350(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.403(15) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
O2 C16 1.199(13) . ?
N1 C16 1.304(16) . ?
N1 C20 1.457(14) . ?
N1 H1 0.8600 . ?
C16 C17 1.458(18) . ?
C17 C18 1.420(19) . ?
C17 C20 1.606(18) 2_676 ?
C17 H17 0.9800 . ?
C18 C19 1.257(19) . ?
C18 H18 0.9300 . ?
C19 C20 1.44(2) . ?
C19 H19 0.9300 . ?
C20 C17 1.606(18) 2_676 ?
C20 H20 0.9800 . ?
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 -136(26) 2_566 . . . ?
C1 C2 C3 O1 -59(28) . . . . ?
C1 C2 C3 C4 175(28) . . . . ?
C1 C2 C3 C10 56(28) . . . . ?
O1 C3 C4 C9 -136.0(11) . . . . ?
C2 C3 C4 C9 -13.5(15) . . . . ?
C10 C3 C4 C9 105.9(12) . . . . ?
O1 C3 C4 C5 41.4(13) . . . . ?
C2 C3 C4 C5 163.9(10) . . . . ?
C10 C3 C4 C5 -76.8(12) . . . . ?
C9 C4 C5 C6 -5.6(16) . . . . ?
C3 C4 C5 C6 176.9(11) . . . . ?
C4 C5 C6 C7 3.0(19) . . . . ?
C5 C6 C7 C8 0(2) . . . . ?
C6 C7 C8 C9 -0.3(18) . . . . ?
C5 C4 C9 C8 5.7(18) . . . . ?
C3 C4 C9 C8 -176.9(11) . . . . ?
C7 C8 C9 C4 -2.7(19) . . . . ?
O1 C3 C10 C11 166.2(9) . . . . ?
C2 C3 C10 C11 51.7(13) . . . . ?
C4 C3 C10 C11 -72.2(13) . . . . ?
O1 C3 C10 C15 -18.8(13) . . . . ?
C2 C3 C10 C15 -133.2(11) . . . . ?
C4 C3 C10 C15 102.9(12) . . . . ?
C15 C10 C11 C12 2.8(17) . . . . ?
C3 C10 C11 C12 177.9(9) . . . . ?
C10 C11 C12 C13 -3.2(18) . . . . ?
C11 C12 C13 C14 4.4(19) . . . . ?
C12 C13 C14 C15 -5.2(19) . . . . ?
C11 C10 C15 C14 -3.5(17) . . . . ?
C3 C10 C15 C14 -178.6(9) . . . . ?
C13 C14 C15 C10 4.6(17) . . . . ?
C20 N1 C16 O2 -179.5(10) . . . . ?
C20 N1 C16 C17 -2.7(16) . . . . ?
O2 C16 C17 C18 -137.6(13) . . . . ?
N1 C16 C17 C18 45.9(14) . . . . ?
O2 C16 C17 C20 99.4(14) . . . 2_676 ?
N1 C16 C17 C20 -77.1(13) . . . 2_676 ?
C16 C17 C18 C19 -47.6(17) . . . . ?
C20 C17 C18 C19 71.6(19) 2_676 . . . ?
C17 C18 C19 C20 4(2) . . . . ?
C18 C19 C20 N1 39.6(17) . . . . ?
C18 C19 C20 C17 -81.3(16) . . . 2_676 ?
C16 N1 C20 C19 -39.6(15) . . . . ?
C16 N1 C20 C17 85.0(14) . . . 2_676 ?
