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#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001826.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_2001826
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_journal_page_first 820
_journal_page_last 824
_publ_section_title
;
The Structures of Tribenzylmethanol and 1,2,3-Triphenyl-2-propanol
;
loop_
_publ_author_name
'Ferguson, George'
'Gallagher, John F.'
'Glidewell, Christopher'
'Liles, David C.'
'Zakaria, Choudhury M.'
_chemical_name_systematic
;
Tribenzylmethanol
;
_chemical_name_common Tribenzylmethanol
_chemical_formula_moiety 'C22 H22 O '
_chemical_formula_sum 'C22 H22 O '
_chemical_formula_structural ?
_chemical_formula_analytical ?
_chemical_formula_weight 302.41
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_H-M 'P c a b'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,1/2-y,1/2+z
x,1/2+y,1/2-z
_cell_length_a 7.7305(7)
_cell_length_b 16.7230(15)
_cell_length_c 26.668(3)
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 3447.6(5)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 8.00
_cell_measurement_theta_max 18.00
_cell_measurement_temperature 293
_exptl_crystal_description block
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.45
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.20
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.165
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_F_000 1296
_exptl_absorpt_coefficient_mu 0.06
_exptl_absorpt_correction_type none
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
O 0.4567(2)   0.42846(9) 0.10182(6) 0.0528(10) Uani d . O
C 0.3799(3) 0.48322(13) 0.13636(9) 0.0467(14) Uani d . C
C(1) 0.3398(3) 0.56214(14) 0.10898(9) 0.0529(16) Uani d . C
C(11) 0.4934(3) 0.60707(13) 0.08878(9) 0.0436(14) Uani d . C
C(12) 0.5487(4) 0.59686(13) 0.03963(9) 0.0532(16) Uani d . C
C(13) 0.6926(4) 0.63672(15) 0.02125(10) 0.0635(18) Uani d . C
C(14) 0.7810(4) 0.68903(15) 0.05152(11) 0.0645(18) Uani d . C
C(15) 0.7247(4) 0.70158(14) 0.09965(10) 0.0603(17) Uani d . C
C(16) 0.5838(4) 0.66141(14) 0.11808(8) 0.0517(16) Uani d . C
C(2) 0.5032(4) 0.49905(15) 0.18046(9) 0.0591(16) Uani d . C
C(21) 0.5594(4) 0.42766(14) 0.21041(9) 0.0508(15) Uani d . C
C(22) 0.6944(4) 0.37931(17) 0.19420(10) 0.0657(18) Uani d . C
C(23) 0.7493(4) 0.31434(16) 0.22176(11) 0.079(2)   Uani d . C
C(24) 0.6730(5) 0.29659(17) 0.26635(12) 0.080(2)   Uani d . C
C(25) 0.5406(5) 0.3431(2)   0.28369(10) 0.075(2)   Uani d . C
C(26) 0.4834(4) 0.40789(17) 0.25594(10) 0.0644(17) Uani d . C
C(3) 0.2116(4) 0.44455(15) 0.15538(9) 0.0564(16) Uani d . C
C(31) 0.0896(3) 0.41207(14) 0.11626(9) 0.0465(15) Uani d . C
C(32) 0.0834(4) 0.33080(15) 0.10674(10) 0.0559(16) Uani d . C
C(33) -0.0287(4) 0.29937(15) 0.07172(12) 0.0678(19) Uani d . C
C(34) -0.1352(4) 0.3483(2)   0.04498(11) 0.071(2)   Uani d . C
C(35) -0.1315(4) 0.42882(18) 0.05344(11) 0.070(2)   Uani d . C
C(36) -0.0222(4) 0.46042(14) 0.08911(11) 0.0584(18) Uani d . C
H(O1) 0.561 0.451 0.089 0.0628 Uiso calc RUP H
H(O2) 0.483 0.380 0.118 0.0628 Uiso calc RUP H
H(O3) 0.380 0.419 0.075 0.0628 Uiso calc RUP H
H(1A) 0.281 0.596 0.132 0.0629 Uiso calc RU H
H(1B) 0.266 0.550 0.082 0.0629 Uiso calc RU H
H(12) 0.486 0.562 0.018 0.0632 Uiso calc RU H
H(13) 0.730 0.628 -0.012 0.0735 Uiso calc RU H
H(14) 0.880 0.716 0.039 0.0745 Uiso calc RU H
H(15) 0.784 0.739 0.120 0.0702 Uiso calc RU H
H(16) 0.547 0.671 0.152 0.0617 Uiso calc RU H
H(2A) 0.447 0.535 0.203 0.0691 Uiso calc RU H
H(2B) 0.604 0.524 0.167 0.0691 Uiso calc RU H
H(22) 0.750 0.391 0.163 0.0757 Uiso calc RU H
H(23) 0.841 0.282 0.210 0.0885 Uiso calc RU H
H(24) 0.712 0.252 0.285 0.0896 Uiso calc RU H
H(25) 0.487 0.331 0.315 0.0846 Uiso calc RU H
H(26) 0.391 0.439 0.268 0.0745 Uiso calc RU H
H(3A) 0.151 0.484 0.174 0.0664 Uiso calc RU H
H(3B) 0.243 0.402 0.177 0.0664 Uiso calc RU H
H(32) 0.158 0.296 0.125 0.0658 Uiso calc RU H
H(33) -0.032 0.243 0.066 0.0778 Uiso calc RU H
H(34) -0.211 0.327 0.021 0.0812 Uiso calc RU H
H(35) -0.205 0.463 0.035 0.0796 Uiso calc RU H
H(36) -0.024 0.516 0.095 0.0684 Uiso calc RU H