#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/96/2009670.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_2009670
loop_
_publ_author_name
'Abram, S.'
'Abram, U.'
'Zimmermann, T.'
_publ_section_title
;
 3-Phenyl-1-(2,4,6-triphenylphenyl)propane-1,3-dione
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              765
_journal_page_last               767
_journal_paper_doi               10.1107/S0108270193010546
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C33 H24 O2'
_chemical_formula_weight         452.56
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                97.308(7)
_cell_angle_beta                 94.774(7)
_cell_angle_gamma                103.166(6)
_cell_formula_units_Z            2
_cell_length_a                   10.6090(10)
_cell_length_b                   10.8650(10)
_cell_length_c                   11.1870(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      17
_cell_volume                     1237.0(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5608
_diffrn_reflns_theta_max         69
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  200
_diffrn_standards_number         '3 (051, 342, 421)'
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.147
_refine_ls_extinction_coef       0.0085(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     413
_refine_ls_number_reflns         4278
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;1/[\s^2^(F~o~^2^) + (0.0724P)^2^ + 0.2901P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.1265
_reflns_number_observed          2989
_reflns_number_total             4278
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            al1058.cif
_cod_data_source_block           al1058_structure_1_of_1
_cod_database_code               2009670
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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
O(1) .2981(2) .6408(2) .8687(2) .0740(10)
O(2) .4848(2) .5308(2) .8697(2) .0860(10)
C(1) .5607(2) .6403(2) .8512(2) .0620(10)
C(2) .5101(2) .7421(2) .8373(2) .0630(10)
C(3) .3754(2) .7363(2) .8417(2) .0600(10)
C(11) .6987(2) .6384(2) .8466(2) .0670(10)
C(12) .7418(3) .5332(3) .8775(3) .0860(10)
C(13) .8724(4) .5328(4) .8752(3) .1070(10)
C(14) .9583(4) .6338(4) .8437(3) .1090(10)
C(15) .9165(3) .7364(4) .8117(3) .101(4)
C(16) .7861(3) .7391(3) .8131(3) .0820(10)
C(21) .2757(2) .9040(2) 1.0250(2) .0600(10)
C(22) .1651(3) .9046(2) 1.0833(2) .0740(10)
C(23) .1642(3) .8829(3) 1.2026(3) .0880(10)
C(24) .2712(4) .8601(3) 1.2643(3) .0900(10)
C(25) .3824(3) .8613(3) 1.2085(2) .0830(10)
C(26) .3841(3) .8833(2) 1.0900(2) .0690(10)
C(31) .3233(2) .8465(2) .8099(2) .0570(10)
C(32) .3214(2) .8690(2) .6893(2) .0600(10)
C(33) .2742(2) .9700(2) .6558(2) .0620(10)
C(34) .2276(2) 1.0501(2) .7393(2) .0600(10)
C(35) .2294(2) 1.0252(2) .8584(2) .0610(10)
C(36) .2758(2) .9252(2) .8959(2) .0570(10)
C(41) .3653(2) .7819(2) .5957(2) .0610(10)
C(42) .2911(3) .6598(2) .5566(2) .0800(10)
C(43) .3312(4) .5780(3) .4711(3) .0960(10)
C(44) .4473(4) .6178(3) .4258(3) .0910(10)
C(45) .5213(3) .7377(3) .4634(2) .0860(10)
C(46) .4813(3) .8213(3) .5475(2) .0760(10)
C(51) .1747(2) 1.1566(2) .7018(2) .0640(10)
C(52) .1117(3) 1.1466(3) .5865(3) .0780(10)
C(53) .0557(3) 1.2426(3) .5523(3) .0950(10)
C(54) .0638(3) 1.3504(3) .6347(4) .1000(10)
C(55) .1269(3) 1.3626(3) .7480(4) .0970(10)
C(56) .1830(3) 1.2677(2) .7821(3) .0820(10)
H(2) .393(4) .551(4) .884(3) .136(13)
H(21) .566(2) .821(2) .820(2) .069(6)
H(121) .679(3) .459(3) .902(3) .104(10)
H(131) .895(4) .456(4) .893(3) .134(13)
H(141) 1.054(4) .632(4) .844(3) .143(13)
H(151) .966(4) .808(4) .786(3) .116(12)
H(161) .760(3) .813(3) .790(2) .079(8)
H(221) .090(3) .923(3) 1.035(2) .087(8)
H(231) .084(3) .883(3) 1.245(3) .114(10)
H(241) .269(3) .839(3) 1.345(3) .105(9)
H(251) .460(3) .840(3) 1.255(3) .095(9)
H(261) .464(3) .884(3) 1.051(3) .094(9)
H(331) .275(2) .983(2) .568(2) .072(7)
H(351) .195(2) 1.078(2) .920(2) .067(6)
H(421) .211(3) .629(3) .589(3) .099(9)
H(431) .275(4) .488(4) .445(3) .131(12)
H(441) .472(3) .562(3) .365(3) .113(10)
H(451) .603(3) .767(3) .430(3) .101(9)
H(461) .533(3) .911(3) .574(2) .093(8)
H(521) .103(2) 1.070(3) .524(2) .079(7)
H(531) .010(3) 1.231(3) .467(3) .110(10)
H(541) .023(3) 1.416(3) .603(3) .118(11)
H(551) .136(3) 1.439(3) .813(3) .116(10)
H(561) .232(3) 1.279(3) .865(3) .103(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(11) C(1) C(2) 125.1(2) yes
C(11) C(1) O(2) 114.4(2) yes
O(2) C(1) C(2) 120.5(2) yes
C(1) C(2) C(3) 121.9(2) yes
C(2) C(3) O(1) 122.2(2) yes
C(31) C(3) O(1) 118.9(2) yes
C(2) C(3) C(31) 118.9(2) no
C(16) C(11) C(12) 119.4(3) no
C(16) C(11) C(1) 121.1(2) no
C(12) C(11) C(1) 119.5(3) no
C(13) C(12) C(11) 119.3(4) no
C(14) C(13) C(12) 120.7(3) no
C(13) C(14) C(15) 120.3(4) no
C(14) C(15) C(16) 120.1(4) no
C(11) C(16) C(15) 120.2(3) no
C(26) C(21) C(22) 118.3(2) no
C(26) C(21) C(36) 121.7(2) no
C(22) C(21) C(36) 120.1(2) no
C(23) C(22) C(21) 120.1(3) no
C(24) C(23) C(22) 120.7(3) no
C(23) C(24) C(25) 119.9(3) no
C(24) C(25) C(26) 119.7(3) no
C(25) C(26) C(21) 121.3(3) no
C(32) C(31) C(36) 120.0(2) no
C(32) C(31) C(3) 117.7(2) no
C(36) C(31) C(3) 122.4(2) no
C(33) C(32) C(31) 119.7(2) no
C(33) C(32) C(41) 119.8(2) no
C(31) C(32) C(41) 120.5(2) no
C(32) C(33) C(34) 121.5(2) no
C(35) C(34) C(33) 117.8(2) no
C(35) C(34) C(51) 121.1(2) no
C(33) C(34) C(51) 121.0(2) no
C(36) C(35) C(34) 122.6(2) no
C(35) C(36) C(31) 118.4(2) no
C(35) C(36) C(21) 120.0(2) no
C(31) C(36) C(21) 121.5(2) no
C(42) C(41) C(46) 118.5(2) no
C(42) C(41) C(32) 120.2(2) no
C(46) C(41) C(32) 121.2(2) no
C(41) C(42) C(43) 120.8(3) no
C(44) C(43) C(42) 119.9(3) no
C(45) C(44) C(43) 119.9(3) no
C(44) C(45) C(46) 120.8(3) no
C(45) C(46) C(41) 120.1(3) no
C(52) C(51) C(56) 117.7(2) no
C(52) C(51) C(34) 120.9(2) no
C(56) C(51) C(34) 121.4(2) no
C(51) C(52) C(53) 121.4(3) no
C(54) C(53) C(52) 119.4(3) no
C(55) C(54) C(53) 120.0(3) no
C(54) C(55) C(56) 120.8(3) no
C(55) C(56) C(51) 120.7(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.355(3) yes
C(2) C(3) 1.421(3) yes
C(1) C(11) 1.474(3) yes
C(3) C(31) 1.498(3) yes
C(1) O(2) 1.327(3) yes
C(3) O(1) 1.254(3) yes
C(11) C(16) 1.378(4) no
C(11) C(12) 1.395(4) no
C(12) C(13) 1.389(5) no
C(13) C(14) 1.362(5) no
C(14) C(15) 1.367(5) no
C(15) C(16) 1.391(4) no
C(21) C(26) 1.386(3) no
C(21) C(22) 1.391(3) no
C(21) C(36) 1.491(3) no
C(22) C(23) 1.385(4) no
C(23) C(24) 1.366(4) no
C(24) C(25) 1.378(4) no
C(25) C(26) 1.378(3) no
C(31) C(32) 1.401(3) no
C(31) C(36) 1.407(3) no
C(32) C(33) 1.386(3) no
C(32) C(41) 1.496(3) no
C(33) C(34) 1.393(3) no
C(34) C(35) 1.392(3) no
C(34) C(51) 1.487(3) no
C(35) C(36) 1.388(3) no
C(41) C(42) 1.376(3) no
C(41) C(46) 1.385(4) no
C(42) C(43) 1.382(4) no
C(43) C(44) 1.370(5) no
C(44) C(45) 1.353(4) no
C(45) C(46) 1.384(3) no
C(51) C(52) 1.382(3) no
C(51) C(56) 1.391(3) no
C(52) C(53) 1.391(4) no
C(53) C(54) 1.376(5) no
C(54) C(55) 1.359(5) no
C(55) C(56) 1.380(4) no
