#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/62/2206299.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206299
loop_
_publ_author_name
'Amit Jhawar'
'Ilia A. Guzei'
'Vitaliy I. Timokhin'
'Robert West'
_publ_section_title
;
 1,2,3,4-Tetraphenylbutane-1,4-dione benzene solvate and a brief
 analysis of the solvated organic structures in the Cambridge
 Structural Database
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2291
_journal_page_last               o2293
_journal_paper_doi               10.1107/S1600536805019513
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C28 H22 O2, C6 H6'
_chemical_formula_moiety         'C28 H22 O2, C6 H6'
_chemical_formula_sum            'C34 H28 O2'
_chemical_formula_weight         468.56
_chemical_name_systematic
;
1,2,3,4-Tetraphenylbutane-1,4-dione benzene solvate
;
_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                110.489(2)
_cell_angle_beta                 94.886(2)
_cell_angle_gamma                108.300(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4629(13)
_cell_length_b                   8.7530(13)
_cell_length_c                   9.5926(14)
_cell_measurement_reflns_used    2387
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.32
_cell_volume                     616.57(16)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker CCD 1000 area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5010
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.9648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0528P)²+0.5916P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                1972
_reflns_number_total             2468
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj6105.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2206299
_cod_database_fobs_code          2206299
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
O1 0.20087(17) 1.20325(17) 0.41392(15) 0.0268(3) Uani d . 1 O
C1 0.2230(2) 1.0472(3) 0.1134(2) 0.0248(4) Uani d . 1 C
H1 0.2922 1.1672 0.1703 0.030 Uiso calc R 1 H
C2 0.2289(3) 0.9664(3) -0.0371(2) 0.0286(5) Uani d . 1 C
H2 0.3035 1.0305 -0.0828 0.034 Uiso calc R 1 H
C3 0.1259(3) 0.7919(3) -0.1218(2) 0.0289(5) Uani d . 1 C
H3 0.1297 0.7368 -0.2256 0.035 Uiso calc R 1 H
C4 0.0177(3) 0.6982(3) -0.0549(2) 0.0296(5) Uani d . 1 C
H4 -0.0533 0.5790 -0.1130 0.035 Uiso calc R 1 H
C5 0.0129(2) 0.7780(3) 0.0962(2) 0.0264(4) Uani d . 1 C
H5 -0.0610 0.7128 0.1416 0.032 Uiso calc R 1 H
C6 0.1156(2) 0.9534(2) 0.1826(2) 0.0216(4) Uani d . 1 C
C7 0.1163(2) 1.0480(2) 0.3462(2) 0.0219(4) Uani d . 1 C
C8 0.0228(3) 0.9408(3) 0.4315(2) 0.0276(4) Uani d . 1 C
H8 -0.0842 0.8455 0.3609 0.033 Uiso calc R 1 H
C9 0.1415(2) 0.8581(3) 0.4808(2) 0.0271(4) Uani d . 1 C
C10 0.0955(3) 0.6779(3) 0.4232(2) 0.0283(5) Uani d . 1 C
H10 -0.0140 0.6046 0.3590 0.034 Uiso calc R 1 H
C11 0.2063(3) 0.6033(3) 0.4577(2) 0.0273(4) Uani d . 1 C
H11 0.1735 0.4794 0.4155 0.033 Uiso calc R 1 H
C12 0.3648(3) 0.7076(3) 0.5532(2) 0.0278(4) Uani d . 1 C
H12 0.4413 0.6556 0.5755 0.033 Uiso calc R 1 H
C13 0.4118(2) 0.8883(3) 0.6163(2) 0.0276(4) Uani d . 1 C
H13 0.5196 0.9605 0.6839 0.033 Uiso calc R 1 H
C14 0.3005(2) 0.9633(3) 0.5803(2) 0.0284(5) Uani d . 1 C
H14 0.3326 1.0872 0.6237 0.034 Uiso calc R 1 H
C15 0.4896(3) 0.5392(3) 0.1508(3) 0.0410(6) Uani d . 1 C
H15 0.4824 0.5663 0.2544 0.049 Uiso calc R 1 H
C16 0.4160(3) 0.6092(3) 0.0668(3) 0.0410(6) Uani d . 1 C
H16 0.3581 0.6842 0.1129 0.049 Uiso calc R 1 H
C17 0.4264(3) 0.5704(3) -0.0838(3) 0.0402(5) Uani d . 1 C
H17 0.3760 0.6189 -0.1412 0.048 Uiso calc R 1 H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C2 C1 C6 . . 120.50(18)
C2 C1 H1 . . 119.7
C6 C1 H1 . . 119.7
C1 C2 C3 . . 120.19(18)
C1 C2 H2 . . 119.9
C3 C2 H2 . . 119.9
C4 C3 C2 . . 119.82(18)
C4 C3 H3 . . 120.1
C2 C3 H3 . . 120.1
C5 C4 C3 . . 120.14(19)
C5 C4 H4 . . 119.9
C3 C4 H4 . . 119.9
C4 C5 C6 . . 120.63(18)
C4 C5 H5 . . 119.7
C6 C5 H5 . . 119.7
C5 C6 C1 . . 118.71(17)
C5 C6 C7 . . 123.45(16)
C1 C6 C7 . . 117.84(17)
O1 C7 C6 . . 120.83(16)
O1 C7 C8 . . 120.40(17)
C6 C7 C8 . . 118.46(16)
C8 C8 C7 2_576 . 110.0(2)
C8 C8 C9 2_576 . 111.6(2)
C7 C8 C9 . . 107.52(15)
C8 C8 H8 2_576 . 109.2
C7 C8 H8 . . 109.2
C9 C8 H8 . . 109.2
C10 C9 C14 . . 118.54(18)
C10 C9 C8 . . 120.55(18)
C14 C9 C8 . . 120.87(17)
C11 C10 C9 . . 120.85(19)
C11 C10 H10 . . 119.6
C9 C10 H10 . . 119.6
C10 C11 C12 . . 120.48(19)
C10 C11 H11 . . 119.8
C12 C11 H11 . . 119.8
C11 C12 C13 . . 119.78(18)
C11 C12 H12 . . 120.1
C13 C12 H12 . . 120.1
C12 C13 C14 . . 119.65(19)
C12 C13 H13 . . 120.2
C14 C13 H13 . . 120.2
C13 C14 C9 . . 120.64(18)
C13 C14 H14 . . 119.7
C9 C14 H14 . . 119.7
C17 C15 C16 2_665 . 120.0(2)
C17 C15 H15 2_665 . 120.0
C16 C15 H15 . . 120.0
C17 C16 C15 . . 120.2(2)
C17 C16 H16 . . 119.9
C15 C16 H16 . . 119.9
C16 C17 C15 . 2_665 119.8(2)
C16 C17 H17 . . 120.1
C15 C17 H17 2_665 . 120.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 C7 . 1.214(2)
C1 C2 . 1.379(3)
C1 C6 . 1.399(3)
C1 H1 . 0.9500
C2 C3 . 1.390(3)
C2 H2 . 0.9500
C3 C4 . 1.386(3)
C3 H3 . 0.9500
C4 C5 . 1.380(3)
C4 H4 . 0.9500
C5 C6 . 1.397(3)
C5 H5 . 0.9500
C6 C7 . 1.494(3)
C7 C8 . 1.535(3)
C8 C8 2_576 1.527(4)
C8 C9 . 1.541(3)
C8 H8 . 1.0000
C9 C10 . 1.383(3)
C9 C14 . 1.399(3)
C10 C11 . 1.378(3)
C10 H10 . 0.9500
C11 C12 . 1.381(3)
C11 H11 . 0.9500
C12 C13 . 1.386(3)
C12 H12 . 0.9500
C13 C14 . 1.389(3)
C13 H13 . 0.9500
C14 H14 . 0.9500
C15 C17 2_665 1.383(3)
C15 C16 . 1.382(4)
C15 H15 . 0.9500
C16 C17 . 1.381(4)
C16 H16 . 0.9500
C17 C15 2_665 1.383(3)
C17 H17 . 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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C6 C1 C2 C3 . . 1.0(3)
C1 C2 C3 C4 . . -0.3(3)
C2 C3 C4 C5 . . -0.5(3)
C3 C4 C5 C6 . . 0.6(3)
C4 C5 C6 C1 . . 0.1(3)
C4 C5 C6 C7 . . 179.70(18)
C2 C1 C6 C5 . . -0.9(3)
C2 C1 C6 C7 . . 179.50(17)
C5 C6 C7 O1 . . -175.90(18)
C1 C6 C7 O1 . . 3.7(3)
C5 C6 C7 C8 . . 10.4(3)
C1 C6 C7 C8 . . -170.00(17)
O1 C7 C8 C8 . 2_576 28.6(3)
C6 C7 C8 C8 . 2_576 -157.7(2)
O1 C7 C8 C9 . . -93.1(2)
C6 C7 C8 C9 . . 80.6(2)
C8 C8 C9 C10 2_576 . 123.3(2)
C7 C8 C9 C10 . . -115.9(2)
C8 C8 C9 C14 2_576 . -59.0(3)
C7 C8 C9 C14 . . 61.7(2)
C14 C9 C10 C11 . . -2.6(3)
C8 C9 C10 C11 . . 175.11(18)
C9 C10 C11 C12 . . 1.1(3)
C10 C11 C12 C13 . . 0.9(3)
C11 C12 C13 C14 . . -1.4(3)
C12 C13 C14 C9 . . -0.1(3)
C10 C9 C14 C13 . . 2.1(3)
C8 C9 C14 C13 . . -175.61(18)
C17 C15 C16 C17 2_665 . -0.1(4)
C15 C16 C17 C15 . 2_665 0.1(4)
