#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006267.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_2006267
loop_
_publ_author_name
'Suh, I.-H.'
'Choi, S.'
'Lewis, D. E.'
'Jensen, W. P.'
_publ_section_title
;
 Two Related Benzylcamphor Dimers
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              963
_journal_page_last               967
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C34 H42 O2'
_chemical_formula_sum            'C34 H42 O2'
_chemical_formula_weight         482.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.6524(12)
_cell_length_b                   10.6524(12)
_cell_length_c                   25.548(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      7.00
_cell_measurement_theta_min      5.68
_cell_volume                     2899.0(6)
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_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       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1152
_diffrn_reflns_theta_max         23.90
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  180
_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    1.106
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048.34
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       '3.0(2) x 10^-6^'
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   2.18
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     185
_refine_ls_number_reflns         759
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1/\s^2^(F)
_refine_ls_wR_factor_all         0.027
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          758
_reflns_number_total             1152
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_[local]_cod_data_source_file    bk1252.cif
_[local]_cod_data_source_block   1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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               2006267
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-y,1/2+x,1/4+z
-x,-y,1/2+z
1/2+y,1/2-x,3/4+z
1/2-x,1/2+y,1/4-z
y,x,-z
1/2+x,1/2-y,3/4-z
-y,-x,1/2-z
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 0.051(3) 0.110(5) 0.050(3) 0.007(3) 0.000(3) 0.035(3) O
C1 0.034(4) 0.036(4) 0.042(4) 0.000(4) -0.004(3) 0.004(3) C
C2 0.038(4) 0.045(4) 0.036(3) 0.003(4) -0.007(4) 0.000(4) C
C3 0.056(5) 0.038(5) 0.037(4) 0.011(4) -0.001(4) -0.004(4) C
C4 0.036(5) 0.092(7) 0.055(5) 0.010(5) -0.001(4) 0.004(5) C
C5 0.065(6) 0.106(8) 0.077(6) -0.024(5) -0.001(5) -0.022(6) C
C6 0.039(5) 0.064(6) 0.103(6) -0.006(5) 0.011(5) 0.018(5) C
C7 0.037(5) 0.063(5) 0.046(4) 0.012(4) 0.000(4) 0.011(4) C
C8 0.039(5) 0.092(6) 0.042(4) 0.017(5) 0.006(4) 0.007(4) C
C9 0.051(5) 0.139(9) 0.076(6) 0.031(6) 0.017(5) 0.024(6) C
C10 0.086(7) 0.075(6) 0.065(5) 0.042(5) -0.010(6) -0.009(5) C
C11 0.066(7) 0.144(9) 0.066(6) 0.038(7) -0.016(4) 0.025(6) C
C12 0.040(4) 0.039(5) 0.041(4) 0.009(4) -0.006(4) 0.001(4) C
C13 0.051(5) 0.048(5) 0.052(4) -0.001(4) 0.002(4) -0.004(4) C
C14 0.053(5) 0.061(6) 0.063(5) -0.018(5) 0.004(4) 0.004(5) C
C15 0.053(5) 0.092(7) 0.055(5) -0.006(5) 0.011(4) 0.019(5) C
C16 0.082(6) 0.075(6) 0.044(5) -0.001(5) 0.020(5) -0.001(5) C
C17 0.070(5) 0.038(5) 0.042(4) 0.005(4) 0.009(4) -0.003(4) C
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_type_symbol
O1 0.9291(4) 0.5977(4) 0.11135(14) 0.070(3) Uij O
C1 0.8233(5) 0.7784(5) 0.02817(18) 0.037(4) Uij C
C2 0.9299(6) 0.6834(5) 0.0223(2) 0.040(4) Uij C
C3 0.9871(6) 0.6351(6) 0.0738(2) 0.044(4) Uij C
C4 1.1297(6) 0.6386(7) 0.0694(2) 0.061(6) Uij C
C5 1.1570(7) 0.7831(8) 0.0752(3) 0.083(6) Uij C
C6 1.1062(6) 0.8380(7) 0.0231(3) 0.069(5) Uij C
C7 1.0513(6) 0.7242(6) -0.0060(2) 0.049(4) Uij C
C8 1.1465(6) 0.6197(7) 0.0099(2) 0.057(5) Uij C
C9 1.2822(6) 0.6435(8) -0.0095(3) 0.089(7) Uij C
C10 1.1094(8) 0.4872(7) -0.0081(3) 0.075(6) Uij C
C11 1.2002(7) 0.5547(9) 0.1075(3) 0.092(7) Uij C
C12 0.7184(5) 0.7289(6) 0.0626(2) 0.040(4) Uij C
C13 0.6723(6) 0.6078(6) 0.0592(2) 0.051(4) Uij C
C14 0.5796(6) 0.5656(7) 0.0933(2) 0.059(5) Uij C
C15 0.5328(6) 0.6434(8) 0.1314(3) 0.067(6) Uij C
C16 0.5759(7) 0.7651(7) 0.1353(2) 0.067(6) Uij C
C17 0.6683(6) 0.8058(5) 0.1012(2) 0.050(4) Uij C
H17 0.701 0.902 0.105 0.045(16) Uiso H
H16 0.541 0.829 0.167 0.13(3) Uiso H
H15 0.461 0.614 0.158 0.12(3) Uiso H
H14 0.543 0.470 0.090 0.07(2) Uiso H
H13 0.707 0.542 0.030 0.08(2) Uiso H
H2 0.893 0.603 0.000 0.061(18) Uiso H
H5A 1.103 0.816 0.106 0.10(3) Uiso H
H5B 1.251 0.806 0.087 0.16(4) Uiso H
H6A 1.186 0.880 0.003 0.071(19) Uiso H
H6B 1.043 0.915 0.028 0.059(19) Uiso H
H7 1.043 0.742 -0.048 0.09(2) Uiso H
H9A 1.280 0.652 -0.049 0.11(3) Uiso H
H10A 1.173 0.420 0.008 0.09(2) Uiso H
H9B 1.350 0.573 0.006 0.12(3) Uiso H
H9C 1.320 0.736 0.010 0.16(4) Uiso H
H10C 1.015 0.477 0.007 0.19(3) Uiso H
H11B 1.142 0.472 0.107 0.16(4) Uiso H
H11C 1.189 0.600 0.145 0.12(3) Uiso H
H1 0.863 0.880 0.047 0.055(16) Uiso H
H11A 1.291 0.517 0.097 0.20(4) Uiso H
H10B 1.068 0.481 -0.048 0.14(3) Uiso H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O 0.008 0.006 'International Tables Vol. IV Table 2.2B'
C 0.002 0.002 'International Tables Vol. IV Table 2.2B'
H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2,0,15 3,-3,10 6,0,1
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
_geom_angle_publ_flag
C1 C1 C2 6 109.5(4) y
C1 C1 C12 6 114.1(4) y
C2 C1 C12 . 112.0(4) no
C1 C2 C3 . 115.6(4) y
C1 C2 C7 . 118.8(5) y
C3 C2 C7 . 99.4(5) y
O1 C3 C2 . 125.9(6) y
O1 C3 C4 . 125.2(5) y
C2 C3 C4 . 108.9(5) y
C3 C4 C5 . 101.7(5) y
C3 C4 C8 . 100.7(5) y
C3 C4 C11 . 115.5(6) no
C5 C4 C8 . 101.5(5) y
C5 C4 C11 . 115.0(6) no
C8 C4 C11 . 119.8(6) no
C4 C5 C6 . 102.9(6) y
C5 C6 C7 . 104.5(5) y
C2 C7 C6 . 108.2(5) y
C2 C7 C8 . 102.8(5) y
C6 C7 C8 . 100.9(5) y
C4 C8 C7 . 95.0(5) y
C4 C8 C9 . 113.7(5) no
C4 C8 C10 . 112.6(6) no
C7 C8 C9 . 114.0(5) no
C7 C8 C10 . 114.2(5) no
C9 C8 C10 . 107.2(6) no
C1 C12 C13 . 123.3(5) no
C1 C12 C17 . 119.3(6) no
C13 C12 C17 . 117.3(6) no
C12 C13 C14 . 120.8(6) no
C13 C14 C15 . 120.6(6) no
C14 C15 C16 . 119.8(6) no
C15 C16 C17 . 119.1(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C3 . 1.209(7) y
C1 C1 6 1.591(9) y
C1 C2 . 1.528(8) y
C1 C12 . 1.517(8) no
C2 C3 . 1.538(8) y
C2 C7 . 1.545(9) y
C3 C4 . 1.523(9) y
C4 C5 . 1.573(11) y
C4 C8 . 1.545(9) y
C4 C11 . 1.520(9) no
C5 C6 . 1.551(10) y
C6 C7 . 1.538(10) y
C7 C8 . 1.560(9) y
C8 C9 . 1.549(9) no
C8 C10 . 1.536(10) no
C12 C13 . 1.383(9) no
C12 C17 . 1.389(9) no
C13 C14 . 1.392(9) no
C14 C15 . 1.372(11) no
C15 C16 . 1.379(11) no
C16 C17 . 1.384(9) 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
C12 C1 C2 C3 -54.8(7)
C12 C1 C2 C7 -172.9(11)
C2 C1 C12 C13 -43.2(7)
C2 C1 C12 C17 134.0(11)
C1 C2 C3 O1 47.6(7)
C1 C2 C3 C4 -133.9(11)
C7 C2 C3 O1 176.0(13)
C7 C2 C3 C4 -5.5(6)
C1 C2 C7 C6 58.3(8)
C1 C2 C7 C8 164.5(12)
C3 C2 C7 C6 -67.9(8)
C3 C2 C7 C8 38.3(7)
O1 C3 C4 C5 -106.4(12)
O1 C3 C4 C8 149.4(14)
O1 C3 C4 C11 18.9(7)
C2 C3 C4 C5 75.0(9)
C2 C3 C4 C8 -29.2(6)
C2 C3 C4 C11 -159.7(13)
C3 C4 C5 C6 -70.4(10)
C8 C4 C5 C6 33.2(7)
C11 C4 C5 C6 164.0(15)
C3 C4 C8 C7 50.1(7)
C3 C4 C8 C9 169.1(14)
C3 C4 C8 C10 -68.7(9)
C5 C4 C8 C7 -54.2(8)
C5 C4 C8 C9 64.7(9)
C5 C4 C8 C10 -173.1(14)
C11 C4 C8 C7 177.9(14)
C11 C4 C8 C9 -63.1(10)
C11 C4 C8 C10 59.1(9)
C4 C5 C6 C7 2.1(6)
C5 C6 C7 C2 71.3(9)
C5 C6 C7 C8 -36.2(7)
C2 C7 C8 C4 -56.1(8)
C2 C7 C8 C9 -174.9(13)
C2 C7 C8 C10 61.5(8)
C6 C7 C8 C4 55.7(8)
C6 C7 C8 C9 -63.1(9)
C6 C7 C8 C10 173.2(13)
C1 C12 C13 C14 177.2(13)
C17 C12 C13 C14 -0.2(6)
C1 C12 C17 C16 -177.5(13)
C13 C12 C17 C16 -0.1(7)
C12 C13 C14 C15 -0.5(7)
C13 C14 C15 C16 1.4(7)
C14 C15 C16 C17 -1.6(6)
C15 C16 C17 C12 1.0(7)