#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:23:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180391 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/60/7206082.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_7206082
loop_
_publ_author_name
'Chan, Isa Y. H.'
'Bhadbhade, Mohan M.'
'Bishop, Roger'
_publ_section_title
;
 Design of a new inclusion host:
 3,7-diphenylbicyclo[3.3.0]octane-endo-3,endo-7-diol
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3162
_journal_paper_doi               10.1039/c0ce00498g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C23 H25 O2'
_chemical_formula_weight         333.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.252(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.898(2)
_cell_length_b                   6.0728(3)
_cell_length_c                   20.9859(12)
_cell_measurement_reflns_used    5263
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3574.7(4)
_computing_cell_refinement
;
APEX2(Bruker, 2007, Bruker AXS Inc.,Madison, USA)
;
_computing_data_collection
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_data_reduction
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_molecular_graphics    'SHELXTL-Plus. Sheldrick, G. M. (2008)'
_computing_structure_refinement  'SHELXL-97. Sheldrick, G. M. (2008)'
_computing_structure_solution    'SHELXS-97. Sheldrick, G. M. (2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Area Detector'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16664
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9938
_exptl_absorpt_correction_T_min  0.9718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                2475
_reflns_number_total             3142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00498g.txt
_cod_data_source_block           isa6_om
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_original_cell_volume        3574.8(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7206082
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.01066(6) 0.5816(3) 0.33294(8) 0.0683(6) Uani 1 1 d . . .
O2 O 0.06385(4) 0.68176(19) 0.29976(6) 0.0257(3) Uani 1 1 d . . .
C1 C -0.00099(7) 0.3935(3) 0.37683(9) 0.0321(5) Uani 1 1 d . . .
C2 C 0.03892(7) 0.4520(3) 0.44355(9) 0.0279(4) Uani 1 1 d . . .
C3 C 0.08689(6) 0.4042(3) 0.43426(9) 0.0261(4) Uani 1 1 d . . .
C4 C 0.11288(7) 0.5949(3) 0.41327(9) 0.0250(4) Uani 1 1 d . . .
C5 C 0.10677(6) 0.5650(3) 0.33771(8) 0.0223(4) Uani 1 1 d . . .
C6 C 0.09905(7) 0.3154(3) 0.32669(9) 0.0262(4) Uani 1 1 d . . .
C7 C 0.07523(7) 0.2323(3) 0.37592(10) 0.0316(5) Uani 1 1 d . . .
C8 C 0.02123(10) 0.2062(5) 0.34959(17) 0.0683(9) Uani 1 1 d . . .
C9 C -0.04765(7) 0.3366(3) 0.38660(9) 0.0300(5) Uani 1 1 d . . .
C10 C -0.08529(7) 0.4852(4) 0.36863(9) 0.0341(5) Uani 1 1 d . . .
C11 C -0.12761(8) 0.4377(4) 0.37917(10) 0.0390(5) Uani 1 1 d . . .
C12 C -0.13274(8) 0.2410(3) 0.40887(10) 0.0376(5) Uani 1 1 d . . .
C13 C -0.09584(8) 0.0916(3) 0.42693(11) 0.0395(5) Uani 1 1 d . . .
C14 C -0.05376(8) 0.1373(3) 0.41579(10) 0.0367(5) Uani 1 1 d . . .
C15 C 0.14863(6) 0.6527(3) 0.31987(8) 0.0235(4) Uani 1 1 d . . .
C16 C 0.14404(7) 0.8332(3) 0.27731(9) 0.0271(4) Uani 1 1 d . . .
C17 C 0.18291(8) 0.9115(3) 0.26199(10) 0.0340(5) Uani 1 1 d . . .
C18 C 0.22662(7) 0.8085(3) 0.28778(10) 0.0349(5) Uani 1 1 d . . .
C19 C 0.23158(7) 0.6274(3) 0.32992(10) 0.0331(5) Uani 1 1 d . . .
C20 C 0.19318(7) 0.5515(3) 0.34605(10) 0.0288(4) Uani 1 1 d . . .
H1O H 0.0157(12) 0.621(5) 0.3257(16) 0.091(10) Uiso 1 1 d . . .
H2O H 0.0525(9) 0.633(4) 0.2543(14) 0.062(7) Uiso 1 1 d . . .
H3 H 0.1090(7) 0.341(3) 0.4778(10) 0.028(5) Uiso 1 1 d . . .
H7 H 0.0898(8) 0.092(4) 0.3932(11) 0.044(6) Uiso 1 1 d . . .
H10 H -0.0807(8) 0.621(4) 0.3520(11) 0.040(6) Uiso 1 1 d . . .
H11 H -0.1546(9) 0.548(4) 0.3671(12) 0.051(6) Uiso 1 1 d . . .
H12 H -0.1631(9) 0.214(4) 0.4174(12) 0.053(7) Uiso 1 1 d . . .
H13 H -0.0988(9) -0.052(4) 0.4484(13) 0.057(7) Uiso 1 1 d . . .
H14 H -0.0273(8) 0.015(3) 0.4286(10) 0.039(6) Uiso 1 1 d . . .
H16 H 0.1128(8) 0.909(3) 0.2588(11) 0.036(5) Uiso 1 1 d . . .
H17 H 0.1797(8) 1.045(4) 0.2325(11) 0.043(6) Uiso 1 1 d . . .
H18 H 0.2540(8) 0.860(3) 0.2768(11) 0.040(6) Uiso 1 1 d . . .
H19 H 0.2631(9) 0.547(3) 0.3480(11) 0.044(6) Uiso 1 1 d . . .
H20 H 0.1970(7) 0.429(3) 0.3747(11) 0.035(5) Uiso 1 1 d . . .
H21 H 0.0358(8) 0.347(3) 0.4784(11) 0.037(5) Uiso 1 1 d . . .
H22 H 0.0356(8) 0.603(4) 0.4554(11) 0.044(6) Uiso 1 1 d . . .
H41 H 0.1008(8) 0.738(4) 0.4203(10) 0.038(5) Uiso 1 1 d . . .
H42 H 0.1478(7) 0.586(3) 0.4396(10) 0.024(5) Uiso 1 1 d . . .
H61 H 0.1303(8) 0.238(3) 0.3380(10) 0.040(6) Uiso 1 1 d . . .
H62 H 0.0812(7) 0.281(3) 0.2780(10) 0.034(5) Uiso 1 1 d . . .
H81 H 0.0094(14) 0.171(7) 0.305(2) 0.124(14) Uiso 1 1 d . . .
H82 H 0.0096(15) 0.067(6) 0.360(2) 0.118(13) Uiso 1 1 d . . .
C1B C 0.22468(10) 0.3354(5) 0.53703(12) 0.0547(7) Uani 1 1 d . . .
C2B C 0.20982(9) 0.1449(4) 0.50091(13) 0.0524(7) Uani 1 1 d . . .
C3B C 0.23500(10) 0.0595(4) 0.46357(12) 0.0520(7) Uani 1 1 d . . .
H1B H 0.2074(10) 0.390(5) 0.5663(14) 0.090(11) Uani 1 1 d . . .
H2B H 0.1798(10) 0.074(5) 0.5023(16) 0.083(10) Uani 1 1 d . . .
H3B H 0.2216(12) -0.080(4) 0.4389(15) 0.099(12) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C9 106.13(16) . . ?
O1 C1 C8 111.8(2) . . ?
C9 C1 C8 114.89(17) . . ?
O1 C1 C2 108.78(16) . . ?
C9 C1 C2 112.98(15) . . ?
C8 C1 C2 102.28(18) . . ?
C1 C2 C3 107.77(15) . . ?
C2 C3 C4 118.58(15) . . ?
C2 C3 C7 105.15(15) . . ?
C4 C3 C7 106.10(14) . . ?
C3 C4 C5 108.26(14) . . ?
O2 C5 C15 110.05(13) . . ?
O2 C5 C6 110.07(14) . . ?
C15 C5 C6 113.66(14) . . ?
O2 C5 C4 106.02(13) . . ?
C15 C5 C4 113.39(14) . . ?
C6 C5 C4 103.21(13) . . ?
C7 C6 C5 107.72(14) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C3 106.04(16) . . ?
C6 C7 C3 106.30(14) . . ?
C7 C8 C1 109.34(17) . . ?
C10 C9 C14 117.73(19) . . ?
C10 C9 C1 120.76(17) . . ?
C14 C9 C1 121.48(18) . . ?
C11 C10 C9 121.28(19) . . ?
C12 C11 C10 120.1(2) . . ?
C13 C12 C11 119.4(2) . . ?
C12 C13 C14 120.6(2) . . ?
C13 C14 C9 120.8(2) . . ?
C16 C15 C20 117.97(17) . . ?
C16 C15 C5 121.81(15) . . ?
C20 C15 C5 120.22(15) . . ?
C15 C16 C17 120.85(18) . . ?
C18 C17 C16 120.51(18) . . ?
C17 C18 C19 119.17(19) . . ?
C20 C19 C18 120.38(18) . . ?
C19 C20 C15 121.11(18) . . ?
C3B C1B C2B 120.5(2) 7_556 . ?
C3B C2B C1B 120.1(3) . . ?
C2B C3B C1B 119.4(3) . 7_556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.433(2) . ?
O2 C5 1.441(2) . ?
C1 C9 1.518(3) . ?
C1 C8 1.524(3) . ?
C1 C2 1.534(3) . ?
C2 C3 1.540(3) . ?
C3 C4 1.541(3) . ?
C3 C7 1.554(2) . ?
C4 C5 1.543(2) . ?
C5 C15 1.521(2) . ?
C5 C6 1.538(2) . ?
C6 C7 1.529(3) . ?
C7 C8 1.523(3) . ?
C9 C10 1.389(3) . ?
C9 C14 1.397(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.380(3) . ?
C12 C13 1.376(3) . ?
C13 C14 1.385(3) . ?
C15 C16 1.390(2) . ?
C15 C20 1.395(3) . ?
C16 C17 1.393(3) . ?
C17 C18 1.379(3) . ?
C18 C19 1.387(3) . ?
C19 C20 1.384(3) . ?
C1B C3B 1.368(4) 7_556 ?
C1B C2B 1.370(4) . ?
C2B C3B 1.363(4) . ?
C3B C1B 1.368(4) 7_556 ?
