#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101297.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_2101297
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  51
loop_
_publ_author_name
'Ferguson, George'
'Carrol, Christopher D.'
'Glidewell, Christopher'
'Zakaria, Choudhury, M.'
'Lough, Alan, J.'
_publ_section_title
;
Hydrogen Bonding in Diphenylmethanols, RCPh~2~OH: .......
;
_journal_issue                   JUN95
_journal_page_first              367
_journal_page_last               377
_journal_year                    1995
_chemical_formula_moiety         'C16 H18 O '
_chemical_formula_sum            'C16 H18 O'
_[local]_cod_chemical_formula_sum_orig 'C16 H18 O '
_chemical_formula_weight         226.32
_chemical_name_common            2-Methyl-1,1-diphenylpropan-1-ol
_chemical_name_systematic
;
2-Methyl-1,1-diphenylpropan-1-ol
;
_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   13.9232(17)
_cell_length_b                   13.9232(17)
_cell_length_c                   12.0200(19)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.00
_cell_measurement_theta_min      9.50
_cell_volume                     2018.0(4)
_computing_cell_refinement       'Enraf-Nonius CELDIM'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4619
_diffrn_reflns_theta_max         26.87
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        12.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.06
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       needle
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.08
_refine_diff_density_min         -0.09
_refine_ls_extinction_coef       13E3(3)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    'CH riding 0.95\%A, OH from diff. map'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         763
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1/(\s^2^(F)+0.0008F^2^)
_refine_ls_wR_factor_all         0.051
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          763
_reflns_number_total             1474
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_[local]_cod_data_source_file    ab0331.cif
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,1/2+z
x-y,-y,1/2+z
-x,-x+y,1/2+z
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-3 6 -2
-2 5 -4
-3 5 -4
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002 'International Tables Vol. IV Table 2.2B'
H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
O 0.008 0.006 'International Tables Vol. IV Table 2.2B'
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_occupancy
_atom_site_type_symbol
O1 0.54263(18) 0.3220(2) 0.0 0.0650(18) Uani 1 O
C1 0.4420(2) 0.3209(3) 0.0306(4) 0.048(2) Uani 1 C
C2 0.4026(3) 0.2637(3) 0.1439(4) 0.053(2) Uani 1 C
C3 0.3623(3) 0.1399(3) 0.1393(4) 0.072(3) Uani 1 C
C4 0.4906(4) 0.3179(4) 0.2349(4) 0.076(3) Uani 1 C
C11 0.4678(2) 0.4416(3) 0.0294(4) 0.050(2) Uani 1 C
C12 0.5324(3) 0.5109(3) -0.0561(4) 0.064(3) Uani 1 C
C13 0.5562(4) 0.6198(4) -0.0602(4) 0.080(3) Uani 1 C
C14 0.5151(4) 0.6607(3) 0.0176(5) 0.083(4) Uani 1 C
C15 0.4504(4) 0.5940(4) 0.1010(5) 0.082(4) Uani 1 C
C16 0.4268(3) 0.4850(3) 0.1082(4) 0.067(3) Uani 1 C
C21 0.3550(3) 0.2571(3) -0.0588(4) 0.054(2) Uani 1 C
C22 0.3754(3) 0.2101(3) -0.1499(4) 0.066(3) Uani 1 C
C23 0.2937(5) 0.1496(3) -0.2263(4) 0.089(4) Uani 1 C
C24 0.1895(5) 0.1358(4) -0.2138(6) 0.103(4) Uani 1 C
C25 0.1672(4) 0.1831(4) -0.1243(6) 0.094(4) Uani 1 C
C26 0.2491(3) 0.2440(3) -0.0478(5) 0.071(3) Uani 1 C
H2 0.341 0.271 0.166 0.0645 Uiso 1 H
H3a 0.339 0.109 0.211 0.0814 Uiso 1 H
H3b 0.302 0.105 0.089 0.0814 Uiso 1 H
H3c 0.421 0.129 0.115 0.0814 Uiso 1 H
H4a 0.462 0.280 0.303 0.0869 Uiso 1 H
H4b 0.555 0.315 0.215 0.0869 Uiso 1 H
H4c 0.509 0.393 0.244 0.0869 Uiso 1 H
H12 0.560 0.483 -0.112 0.0743 Uiso 1 H
H13 0.602 0.667 -0.118 0.0859 Uiso 1 H
H14 0.532 0.736 0.014 0.0931 Uiso 1 H
H15 0.421 0.622 0.155 0.0974 Uiso 1 H
H16 0.382 0.439 0.167 0.0777 Uiso 1 H
H22 0.447 0.220 -0.160 0.0758 Uiso 1 H
H23 0.309 0.117 -0.288 0.0911 Uiso 1 H
H24 0.133 0.094 -0.267 0.0966 Uiso 1 H
H25 0.095 0.174 -0.115 0.0935 Uiso 1 H
H26 0.234 0.278 0.013 0.0778 Uiso 1 H
HO1 0.600 0.385 0.012 0.0600 Uiso 0.5 H
HO2 0.546 0.279 0.023 0.0600 Uiso 0.5 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
O1 0.0479(13) 0.0742(16) 0.0811(17) 0.0366(13) 0.0084(13) 0.0068(14) O
C1 0.0374(16) 0.0501(19) 0.062(2) 0.0258(15) 0.0004(16) 0.0029(17) C
C2 0.0476(19) 0.056(2) 0.060(2) 0.0288(17) 0.0049(19) 0.0067(19) C
C3 0.080(3) 0.060(2) 0.074(3) 0.034(2) 0.002(2) 0.018(2) C
C4 0.085(3) 0.083(3) 0.063(2) 0.044(3) -0.005(2) 0.006(2) C
C11 0.0357(17) 0.0488(18) 0.062(2) 0.0186(15) -0.0046(17) 0.0019(19) C
C12 0.067(2) 0.065(2) 0.061(2) 0.035(2) -0.006(2) 0.006(2) C
C13 0.085(3) 0.063(3) 0.079(3) 0.029(2) -0.004(3) 0.020(2) C
C14 0.088(3) 0.053(2) 0.108(4) 0.036(2) -0.023(3) 0.002(3) C
C15 0.086(3) 0.068(3) 0.108(4) 0.051(2) -0.002(3) -0.012(3) C
C16 0.061(2) 0.057(2) 0.086(3) 0.0314(19) 0.012(2) 0.000(2) C
C21 0.055(2) 0.0418(17) 0.061(2) 0.0223(16) 0.000(2) 0.0105(18) C
C22 0.082(3) 0.055(2) 0.061(2) 0.033(2) 0.000(2) 0.003(2) C
C23 0.130(5) 0.051(2) 0.062(3) 0.028(3) -0.016(3) -0.001(2) C
C24 0.101(4) 0.058(3) 0.101(4) 0.003(3) -0.041(3) 0.010(3) C
C25 0.059(3) 0.078(3) 0.114(4) 0.011(2) -0.029(3) 0.017(3) C
C26 0.049(2) 0.069(2) 0.085(3) 0.0226(18) -0.005(2) 0.007(2) C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.441(4) yes
O1 HO1 0.85 no
O1 HO2 0.68 no
C1 C2 1.534(6) yes
C1 C11 1.533(4) yes
C1 C21 1.529(6) yes
C2 C3 1.523(5) yes
C2 C4 1.530(6) yes
C11 C12 1.388(6) no
C11 C16 1.390(6) no
C12 C13 1.382(6) no
C13 C14 1.361(8) no
C14 C15 1.357(8) no
C15 C16 1.386(6) no
C21 C22 1.376(7) no
C21 C26 1.398(5) no
C22 C23 1.374(7) no
C23 C24 1.373(10) no
C24 C25 1.375(12) no
C25 C26 1.379(7) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 O1 2.864(7) 2_655 yes
O1 O1 2.864(7) 3_665 yes
HO1 O1 2.18 3_665 yes
HO2 O1 2.37 2_655 yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 HO1 . 112 yes
C1 O1 HO2 . 112 yes
HO1 O1 HO2 . 113 no
O1 C1 C2 . 109.0(2) yes
O1 C1 C11 . 107.0(2) yes
O1 C1 C21 . 108.1(3) yes
C2 C1 C11 . 113.9(3) no
C2 C1 C21 . 110.4(3) no
C11 C1 C21 . 108.3(3) no
C1 C2 C3 . 112.9(3) yes
C1 C2 C4 . 112.8(3) yes
C3 C2 C4 . 109.6(3) yes
C1 C11 C12 . 119.0(3) no
C1 C11 C16 . 123.2(3) no
C12 C11 C16 . 117.8(3) no
C11 C12 C13 . 120.4(4) no
C12 C13 C14 . 120.9(4) no
C13 C14 C15 . 119.7(4) no
C14 C15 C16 . 120.6(4) no
C11 C16 C15 . 120.6(4) no
C1 C21 C22 . 122.9(3) no
C1 C21 C26 . 119.1(4) no
C22 C21 C26 . 118.0(4) no
C21 C22 C23 . 121.2(4) no
C22 C23 C24 . 120.4(5) no
C23 C24 C25 . 119.6(4) no
C24 C25 C26 . 120.1(5) no
C21 C26 C25 . 120.7(5) no
O1 HO1 O1 3_665 137 no
O1 HO2 O1 2_655 131 no
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_publ_flag
HO1 O1 C1 C2 -101 no
HO1 O1 C1 C11 23 no
HO1 O1 C1 C21 139 no
HO2 O1 C1 C2 27 no
HO2 O1 C1 C11 151 no
HO2 O1 C1 C21 -93 no
O1 C1 C2 C3 -68.6(4) no
O1 C1 C2 C4 56.4(4) no
C11 C1 C2 C3 172.0(7) no
C11 C1 C2 C4 -63.0(5) no
C21 C1 C2 C3 50.0(4) no
C21 C1 C2 C4 174.9(7) no
O1 C1 C11 C12 41.5(4) no
O1 C1 C11 C16 -140.5(7) no
C2 C1 C11 C12 162.0(7) no
C2 C1 C11 C16 -20.0(4) no
C21 C1 C11 C12 -74.7(5) no
C21 C1 C11 C16 103.2(6) no
O1 C1 C21 C22 0.6(3) no
O1 C1 C21 C26 179.8(7) no
C2 C1 C21 C22 -118.5(7) no
C2 C1 C21 C26 60.7(5) no
C11 C1 C21 C22 116.2(6) no
C11 C1 C21 C26 -64.7(5) no
C1 C11 C12 C13 179.3(8) no
C16 C11 C12 C13 1.3(4) no
C1 C11 C16 C15 -178.2(8) no
C12 C11 C16 C15 -0.2(4) no
C11 C12 C13 C14 -1.4(4) no
C12 C13 C14 C15 0.4(4) no
C13 C14 C15 C16 0.7(4) no
C14 C15 C16 C11 -0.8(4) no
C1 C21 C22 C23 177.4(8) no
C26 C21 C22 C23 -1.8(4) no
C1 C21 C26 C25 -177.3(8) no
C22 C21 C26 C25 1.9(5) no
C21 C22 C23 C24 0.9(5) no
C22 C23 C24 C25 0.0(5) no
C23 C24 C25 C26 0.1(5) no
C24 C25 C26 C21 -1.1(5) no
_cod_database_code 2101297