#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003765.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_2003765
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1712
_journal_page_last     1714
_publ_section_title
;
(+-)-3,4-Di(4-methylphenyl)-1,6-diphenyl-1,6-hexanedione
;
_chemical_formula_sum     'C32 H30 O2'
_chemical_formula_weight     446.6
_symmetry_cell_setting     triclinic
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     11.011(2)
_cell_length_b     11.395(2)
_cell_length_c     11.491(2)
_cell_angle_alpha     114.5(2)
_cell_angle_beta     101.8(1)
_cell_angle_gamma     93.3(2)
_cell_volume     1267.7
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.17
_exptl_crystal_density_meas     ?
_diffrn_radiation_type     'CuK\a'
_diffrn_radiation_wavelength     1.5418
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     18
_cell_measurement_theta_max     32
_exptl_absorpt_coefficient_mu     0.52
_cell_measurement_temperature     296
_exptl_crystal_description     prismatic
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.20
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'Pale yellow'
_chemical_compound_source     'Recrystallized'
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     '\w-2\q'
_exptl_absorpt_correction_type     'empirical, based on \y scans'
_exptl_absorpt_correction_T_min     0.92
_exptl_absorpt_correction_T_max     1.00
_diffrn_reflns_number     3826
_reflns_number_total     3215
_reflns_number_observed     3238
_reflns_observed_criterion     'I>=3\s(I)'
_diffrn_reflns_av_R_equivalents     0.019
_diffrn_reflns_theta_max     58
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     90
_diffrn_standards_decay_%     1.1
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.069
_refine_ls_wR_factor_obs     0.068
_refine_ls_goodness_of_fit_obs     0.854
_refine_ls_number_reflns     3238
_refine_ls_number_parameters     307
_refine_ls_hydrogen_treatment     'fixed B~iso~'
_refine_ls_weighting_scheme     unit
_refine_ls_shift/esd_max     0.12
_refine_diff_density_max     0.23
_refine_diff_density_min     -0.12
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef     ?
_atom_type_scat_source     'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    O1 .6968(2) .3109(3) .3086(2) 6.29(7)
    O2 .3325(2) -.0023(2) .1454(2) 5.98(6)
    C1 .4620(3) .2489(3) .1311(2) 3.30(7)
    C2 .4302(3) .3833(3) .2052(2) 3.16(6)
    C3 .4336(3) .4807(3) .1614(3) 4.01(7)
    C4 .4033(3) .6023(3) .2330(3) 4.57(8)
    C5 .3709(3) .6322(3) .3527(3) 4.52(9)
    C6 .3680(3) .5355(3) .3965(3) 4.12(8)
    C7 .3969(3) .4143(3) .3244(3) 3.59(7)
    C8 .3410(5) .7655(4) .4331(4) 7.2(1)
    C9 .5842(3) .2558(3) .0871(3) 3.93(7)
    C10 .6990(3) .3089(3) .2024(3) 4.04(7)
    C11 .8206(3) .3565(3) .1839(3) 3.87(7)
    C12 .8394(3) .3270(3) .0599(3) 4.45(8)
    C13 .9556(3) .3721(3) .0496(3) 5.29(9)
    C14 1.0496(3) .4468(4) .1613(4) 5.9(1)
    C15 1.0309(4) .4765(4) .2847(4) 6.0(1)
    C16 .9163(3) .4309(3) .2971(3) 5.01(9)
    C17 .3539(3) .1514(3) .0137(3) 3.45(7)
    C18 .3260(3) .1828(3) -.1045(3) 3.38(7)
    C19 .3765(3) .1163(3) -.2115(3) 4.13(9)
    C20 .3545(3) .1452(3) -.3201(3) 4.73(8)
    C21 .2843(3) .2410(3) -.3247(3) 4.55(8)
    C22 .2318(3) .3049(3) -.2181(3) 4.38(8)
    C23 .2517(3) .2756(3) -.1108(3) 4.07(8)
    C24 .2661(4) .2779(4) -.4386(3) 6.5(1)
    C25 .2345(5) .1365(3) .0600(3) 3.63(7)
    C26 .2452(3) .0554(3) .1376(3) 3.94(7)
    C27 .1420(3) .0462(3) .2023(3) 3.60(7)
    C28 .0470(3) .1206(3) .2114(3) 4.39(8)
    C29 -.0440(3) .1082(4) .2758(3) 5.32(9)
    C30 -.0407(3) .0195(3) .3295(3) 5.38(9)
    C31 .0529(4) -.0555(3) .3201(3) 5.72(9)
    C32 .1450(4) -.0432(3) .2571(3) 5.03(9)
    H1 0.478(4) 0.209(4) 0.191(4) 4.0
    H3 0.457(4) 0.459(4) 0.069(4) 4.0
    H4 0.408(4) 0.671(4) 0.193(4) 4.0
    H6 0.360(4) 0.555(4) 0.487(4) 4.0
    H7 0.401(4) 0.355(4) 0.370(4) 4.0
    H8 0.362(4) 0.832(4) 0.413(4) 4.0
    H8' 0.421(4) 0.809(4) 0.523(4) 4.0
    H8" 0.251(4) 0.764(4) 0.431(4) 4.0
    H9' 0.592(4) 0.163(4) 0.025(4) 4.0
    H9 0.577(4) 0.309(4) 0.032(4) 4.0
    H12 0.776(4) 0.269(4) -0.026(4) 4.0
    H13 0.963(4) 0.344(4) -0.048(4) 4.0
    H14 1.136(4) 0.477(4) 0.150(4) 4.0
    H15 1.107(4) 0.540(4) 0.387(4) 4.0
    H16 0.895(4) 0.450(4) 0.396(4) 4.0
    H17 0.385(4) 0.062(4) -0.015(4) 4.0
    H19 0.435(4) 0.044(4) -0.207(4) 4.0
    H20 0.393(4) 0.084(4) -0.415(4) 4.0
    H22 0.180(4) 0.375(4) -0.209(4) 4.0
    H23 0.219(4) 0.331(4) -0.029(4) 4.0
    H24" 0.301(4) 0.355(4) -0.420(4) 4.0
    H24 0.168(4) 0.260(4) -0.491(4) 4.0
    H24' 0.286(4) 0.217(4) -0.516(4) 4.0
    H25' 0.213(4) 0.226(4) 0.109(4) 4.0
    H25 0.152(4) 0.084(4) -0.026(4) 4.0
    H28 0.037(4) 0.186(4) 0.171(4) 4.0
    H29 -0.111(4) 0.162(4) 0.284(4) 4.0
    H30 -0.113(4) 0.006(4) 0.374(4) 4.0
    H31 0.058(4) -0.128(4) 0.359(4) 4.0
    H32 0.218(4) -0.102(4) 0.250(4) 4.0
_cod_database_code 2003765