#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/02/7220287.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_7220287
loop_
_publ_author_name
'Moorthy, Jarugu Narasimha'
'Natarajan, Palani'
'Krishna, Manchugondanahalli S.'
'Nagarajaiah, Honnappa'
'Venugopalan, Paloth'
_publ_section_title
;
 Isomorphous three-component crystals (pseudopolymorphs of binary
 cocrystals) based on lattice inclusion of guests with a
 sterically-rigidified tetraarylpyrene host
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5307
_journal_paper_doi               10.1039/C5CE00243E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C48 H42 O4'
_chemical_formula_weight         682.82
_chemical_name_common            tetraarylpyrene
_chemical_name_systematic
; 
 tetraarylpyrene 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
;
2015-04-14 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                71.815(7)
_cell_angle_beta                 75.414(7)
_cell_angle_gamma                66.780(7)
_cell_formula_units_Z            1
_cell_length_a                   8.126(2)
_cell_length_b                   8.979(3)
_cell_length_c                   14.064(4)
_cell_measurement_temperature    100(2)
_cell_volume                     886.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6079
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunks
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0486
_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)+(0.0742P)²+0.0654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                2447
_reflns_number_total             3096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00243e1.cif
_cod_data_source_block           TPMM_UN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220283--7220287.cif.
;
_cod_original_cell_volume        886.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220287
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
O1 O -0.37323(19) 1.16159(17) -0.11554(10) 0.0296(4) Uani 1 1 d .
O2 O 1.09109(16) 0.45471(16) 0.20341(9) 0.0243(3) Uani 1 1 d .
C1 C -0.5143(3) 1.3191(3) -0.12484(15) 0.0316(5) Uani 1 1 d .
H5 H -0.5424 1.3556 -0.0620 0.047 Uiso 1 1 calc R
H1 H -0.6224 1.3095 -0.1376 0.047 Uiso 1 1 calc R
H2 H -0.4756 1.4008 -0.1813 0.047 Uiso 1 1 calc R
C2 C -0.2164(3) 1.1658(3) -0.09116(14) 0.0265(5) Uani 1 1 d .
H6 H -0.1911 1.2668 -0.1351 0.032 Uiso 1 1 calc R
H7 H -0.1121 1.0674 -0.1061 0.032 Uiso 1 1 calc R
C3 C -0.2325(2) 1.1668(2) 0.01818(13) 0.0196(4) Uani 1 1 d .
C4 C -0.1571(2) 1.2611(2) 0.04326(13) 0.0198(4) Uani 1 1 d .
H10 H -0.1041 1.3327 -0.0090 0.024 Uiso 1 1 calc R
C5 C -0.1581(2) 1.2523(2) 0.14376(13) 0.0177(4) Uani 1 1 d .
H11 H -0.1058 1.3177 0.1596 0.021 Uiso 1 1 calc R
C6 C -0.2352(2) 1.1483(2) 0.22146(13) 0.0146(4) Uani 1 1 d .
C7 C -0.2361(2) 1.1354(2) 0.33014(12) 0.0131(4) Uani 1 1 d .
C8 C 1.2536(3) 0.3466(3) 0.15912(15) 0.0277(5) Uani 1 1 d .
H19 H 1.3526 0.3887 0.1495 0.042 Uiso 1 1 calc R
H18 H 1.2369 0.3425 0.0935 0.042 Uiso 1 1 calc R
H3 H 1.2833 0.2342 0.2039 0.042 Uiso 1 1 calc R
C9 C 1.1043(2) 0.4532(2) 0.30281(13) 0.0193(4) Uani 1 1 d .
H20 H 1.1966 0.5017 0.2994 0.023 Uiso 1 1 calc R
H17 H 1.1426 0.3368 0.3438 0.023 Uiso 1 1 calc R
C10 C 0.9242(2) 0.5526(2) 0.35178(12) 0.0150(4) Uani 1 1 d .
C11 C 0.9099(2) 0.6641(2) 0.40554(13) 0.0162(4) Uani 1 1 d .
H16 H 1.0152 0.6832 0.4086 0.019 Uiso 1 1 calc R
C12 C 0.7434(2) 0.7483(2) 0.45494(12) 0.0142(4) Uani 1 1 d .
H15 H 0.7365 0.8239 0.4915 0.017 Uiso 1 1 calc R
C13 C 0.7681(2) 0.5268(2) 0.34852(13) 0.0159(4) Uani 1 1 d .
H4 H 0.7755 0.4508 0.3121 0.019 Uiso 1 1 calc R
C14 C -0.3114(2) 1.0646(2) 0.09558(13) 0.0211(4) Uani 1 1 d .
H9 H -0.3651 1.0004 0.0796 0.025 Uiso 1 1 calc R
C15 C -0.3125(2) 1.0553(2) 0.19579(13) 0.0187(4) Uani 1 1 d .
H8 H -0.3668 0.9845 0.2478 0.022 Uiso 1 1 calc R
C16 C 0.3987(2) 0.8030(2) 0.60908(12) 0.0130(4) Uani 1 1 d .
H12 H 0.5074 0.7551 0.6380 0.016 Uiso 1 1 calc R
C17 C -0.0737(2) 1.0609(2) 0.37225(12) 0.0117(4) Uani 1 1 d .
C18 C 0.0816(2) 0.9566(2) 0.52270(12) 0.0111(4) Uani 1 1 d .
C19 C 0.5865(2) 0.7232(2) 0.45147(12) 0.0129(4) Uani 1 1 d .
C20 C 0.4092(2) 0.8086(2) 0.50785(12) 0.0119(4) Uani 1 1 d .
C21 C 0.2499(2) 0.8908(2) 0.46219(12) 0.0114(4) Uani 1 1 d .
C22 C 0.0982(2) 0.9968(2) 0.31432(12) 0.0130(4) Uani 1 1 d .
H22 H 0.1051 1.0113 0.2437 0.016 Uiso 1 1 calc R
C23 C 0.2510(2) 0.9167(2) 0.35631(12) 0.0129(4) Uani 1 1 d .
H23 H 0.3626 0.8762 0.3147 0.016 Uiso 1 1 calc R
C24 C 0.6022(2) 0.6102(2) 0.39755(13) 0.0152(4) Uani 1 1 d .
H24 H 0.4973 0.5904 0.3945 0.018 Uiso 1 1 calc 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'
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
C2 O1 C1 111.90(15) . .
C8 O2 C9 111.30(13) . .
O1 C1 H5 109.5 . .
O1 C1 H1 109.5 . .
H5 C1 H1 109.5 . .
O1 C1 H2 109.5 . .
H5 C1 H2 109.5 . .
H1 C1 H2 109.5 . .
O1 C2 C3 113.78(16) . .
O1 C2 H6 108.8 . .
C3 C2 H6 108.8 . .
O1 C2 H7 108.8 . .
C3 C2 H7 108.8 . .
H6 C2 H7 107.7 . .
C4 C3 C14 118.69(16) . .
C4 C3 C2 120.38(17) . .
C14 C3 C2 120.77(17) . .
C3 C4 C5 120.82(17) . .
C3 C4 H10 119.6 . .
C5 C4 H10 119.6 . .
C4 C5 C6 120.55(16) . .
C4 C5 H11 119.7 . .
C6 C5 H11 119.7 . .
C5 C6 C15 118.35(16) . .
C5 C6 C7 121.48(15) . .
C15 C6 C7 120.17(16) . .
C16 C7 C17 119.33(15) 2_576 .
C16 C7 C6 119.83(14) 2_576 .
C17 C7 C6 120.84(15) . .
O2 C8 H19 109.5 . .
O2 C8 H18 109.5 . .
H19 C8 H18 109.5 . .
O2 C8 H3 109.5 . .
H19 C8 H3 109.5 . .
H18 C8 H3 109.5 . .
O2 C9 C10 109.92(13) . .
O2 C9 H20 109.7 . .
C10 C9 H20 109.7 . .
O2 C9 H17 109.7 . .
C10 C9 H17 109.7 . .
H20 C9 H17 108.2 . .
C11 C10 C13 118.44(16) . .
C11 C10 C9 121.64(15) . .
C13 C10 C9 119.83(16) . .
C10 C11 C12 120.84(16) . .
C10 C11 H16 119.6 . .
C12 C11 H16 119.6 . .
C11 C12 C19 120.85(16) . .
C11 C12 H15 119.6 . .
C19 C12 H15 119.6 . .
C24 C13 C10 120.94(17) . .
C24 C13 H4 119.5 . .
C10 C13 H4 119.5 . .
C15 C14 C3 120.66(17) . .
C15 C14 H9 119.7 . .
C3 C14 H9 119.7 . .
C14 C15 C6 120.92(17) . .
C14 C15 H8 119.5 . .
C6 C15 H8 119.5 . .
C7 C16 C20 122.89(15) 2_576 .
C7 C16 H12 118.6 2_576 .
C20 C16 H12 118.6 . .
C7 C17 C18 119.05(15) . 2_576
C7 C17 C22 122.47(15) . .
C18 C17 C22 118.44(14) 2_576 .
C17 C18 C21 120.46(14) 2_576 .
C17 C18 C18 119.57(19) 2_576 2_576
C21 C18 C18 119.96(19) . 2_576
C12 C19 C24 117.97(16) . .
C12 C19 C20 120.75(15) . .
C24 C19 C20 121.22(15) . .
C16 C20 C21 118.93(15) . .
C16 C20 C19 119.16(14) . .
C21 C20 C19 121.88(14) . .
C20 C21 C18 119.11(15) . .
C20 C21 C23 122.68(15) . .
C18 C21 C23 118.16(14) . .
C23 C22 C17 122.14(15) . .
C23 C22 H22 118.9 . .
C17 C22 H22 118.9 . .
C22 C23 C21 121.67(16) . .
C22 C23 H23 119.2 . .
C21 C23 H23 119.2 . .
C13 C24 C19 120.97(16) . .
C13 C24 H24 119.5 . .
C19 C24 H24 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.417(2) .
O1 C1 1.419(2) .
O2 C8 1.424(2) .
O2 C9 1.424(2) .
C1 H5 0.9800 .
C1 H1 0.9800 .
C1 H2 0.9800 .
C2 C3 1.512(2) .
C2 H6 0.9900 .
C2 H7 0.9900 .
C3 C4 1.387(3) .
C3 C14 1.388(3) .
C4 C5 1.389(2) .
C4 H10 0.9500 .
C5 C6 1.392(3) .
C5 H11 0.9500 .
C6 C15 1.392(2) .
C6 C7 1.495(2) .
C7 C16 1.390(2) 2_576
C7 C17 1.411(2) .
C8 H19 0.9800 .
C8 H18 0.9800 .
C8 H3 0.9800 .
C9 C10 1.503(2) .
C9 H20 0.9900 .
C9 H17 0.9900 .
C10 C11 1.387(2) .
C10 C13 1.391(2) .
C11 C12 1.390(2) .
C11 H16 0.9500 .
C12 C19 1.394(2) .
C12 H15 0.9500 .
C13 C24 1.383(2) .
C13 H4 0.9500 .
C14 C15 1.384(2) .
C14 H9 0.9500 .
C15 H8 0.9500 .
C16 C7 1.390(2) 2_576
C16 C20 1.391(2) .
C16 H12 0.9500 .
C17 C18 1.424(2) 2_576
C17 C22 1.426(2) .
C18 C17 1.424(2) 2_576
C18 C21 1.427(2) .
C18 C18 1.440(3) 2_576
C19 C24 1.396(2) .
C19 C20 1.492(2) .
C20 C21 1.415(2) .
C21 C23 1.432(2) .
C22 C23 1.345(2) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24 0.9500 .
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_4
C1 O1 C2 C3 75.8(2) . .
O1 C2 C3 C4 -142.39(18) . .
O1 C2 C3 C14 42.2(2) . .
C14 C3 C4 C5 0.8(3) . .
C2 C3 C4 C5 -174.67(16) . .
C3 C4 C5 C6 0.0(3) . .
C4 C5 C6 C15 -0.7(2) . .
C4 C5 C6 C7 179.35(15) . .
C5 C6 C7 C16 111.91(19) . 2_576
C15 C6 C7 C16 -68.1(2) . 2_576
C5 C6 C7 C17 -68.3(2) . .
C15 C6 C7 C17 111.71(19) . .
C8 O2 C9 C10 -173.52(15) . .
O2 C9 C10 C11 -135.82(16) . .
O2 C9 C10 C13 47.8(2) . .
C13 C10 C11 C12 -0.1(2) . .
C9 C10 C11 C12 -176.49(15) . .
C10 C11 C12 C19 -0.2(2) . .
C11 C10 C13 C24 0.1(2) . .
C9 C10 C13 C24 176.55(16) . .
C4 C3 C14 C15 -0.9(3) . .
C2 C3 C14 C15 174.59(16) . .
C3 C14 C15 C6 0.2(3) . .
C5 C6 C15 C14 0.6(3) . .
C7 C6 C15 C14 -179.40(16) . .
C16 C7 C17 C18 3.0(2) 2_576 2_576
C6 C7 C17 C18 -176.78(15) . 2_576
C16 C7 C17 C22 -179.25(16) 2_576 .
C6 C7 C17 C22 1.0(3) . .
C11 C12 C19 C24 0.4(2) . .
C11 C12 C19 C20 177.59(15) . .
C7 C16 C20 C21 4.6(2) 2_576 .
C7 C16 C20 C19 -173.41(16) 2_576 .
C12 C19 C20 C16 -49.0(2) . .
C24 C19 C20 C16 128.10(17) . .
C12 C19 C20 C21 133.05(17) . .
C24 C19 C20 C21 -49.9(2) . .
C16 C20 C21 C18 -3.7(2) . .
C19 C20 C21 C18 174.25(15) . .
C16 C20 C21 C23 173.76(15) . .
C19 C20 C21 C23 -8.3(2) . .
C17 C18 C21 C20 -0.4(2) 2_576 .
C18 C18 C21 C20 178.87(18) 2_576 .
C17 C18 C21 C23 -177.99(15) 2_576 .
C18 C18 C21 C23 1.3(3) 2_576 .
C7 C17 C22 C23 -175.76(16) . .
C18 C17 C22 C23 2.0(3) 2_576 .
C17 C22 C23 C21 0.1(3) . .
C20 C21 C23 C22 -179.22(16) . .
C18 C21 C23 C22 -1.7(2) . .
C10 C13 C24 C19 0.2(2) . .
C12 C19 C24 C13 -0.4(2) . .
C20 C19 C24 C13 -177.58(15) . .
