#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003272.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_2003272
loop_
_publ_author_name
'Guidetti-Grept, R.'
'Herzog, B.'
'Debrunner, B.'
'Siljegovic, V.'
'Keese, R.'
'Frey, H.-M.'
'Hauser, A.'
'König, O.'
'Lüthi, S.'
'Birrer, J.'
'Nyffeler, D.'
'Förtsch, M.'
'Bürgi, H.-B.'
_publ_section_title
;
 A [5.5.5.5]Fenestrane Derivative
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              495
_journal_page_last               497
_journal_paper_doi               10.1107/S0108270194009455
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        Synthesis
_chemical_formula_sum            'C17 H22 O5'
_chemical_formula_weight         306.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 108.33(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.274(4)
_cell_length_b                   7.746(2)
_cell_length_c                   15.080(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      11
_cell_volume                     1471.9(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2921
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.9913
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_description       Plates
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.2026
_refine_diff_density_min         -0.2277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.534
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1696
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[σ²(F) + 0.000727F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1696
_reflns_number_total             2245
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            ka1087.cif
_cod_data_source_block           ka1087a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F) + 0.000727F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=1/[\s^2^(F) +
0.000727F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1472.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003272
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
C(1) .2326(2) .3864(3) .4150(2) 2.81(4)
C(2) .3514(2) .4053(3) .4629(2) 3.03(4)
C(3) .4037(2) .2441(3) .4389(2) 3.22(4)
C(4) .3199(2) .0981(3) .4151(2) 2.72(4)
C(5) .3143(2) .0043(4) .3235(2) 4.03(5)
C(6) .1968(2) -.0248(3) .2743(2) 4.12(5)
C(7) .1446(2) .1411(3) .2930(2) 3.51(4)
C(8) .0306(2) .1159(3) .2919(2) 4.33(5)
C(9) .0411(2) .0381(3) .3859(2) 4.01(5)
C(10) .1327(2) .1395(3) .4534(2) 3.05(4)
C(11) .0956(2) .3094(3) .4833(2) 4.03(5)
C(12) .1805(2) .4394(3) .4882(2) 3.57(5)
C(13) .2080(2) .1918(3) .3944(2) 2.58(4)
C(14) .3346(2) -.0309(3) .4930(2) 3.04(5)
C(15) .3907(3) -.0662(4) .6598(2) 5.63(7)
C(16) .3029(3) -.0438(5) .6966(2) 7.01(9)
C(17) .3618(2) .4184(3) .5647(2) 3.57(5)
O(1) .4419(2) .4248(3) .6292(1) 5.48(4)
O(2) .3071(2) -.1800(2) .4812(1) 4.76(4)
O(3) .2656(1) .4228(2) .5769(1) 4.25(4)
O(4) .3777(1) .0382(2) .5764(1) 4.14(3)
O(5) .1409(2) .6058(2) .4823(2) 5.20(5)
H .193(2) .675(4) .478(2) 4.5(1)
H(1) .2078(2) .4549(3) .3571(2) 4.5(1)
H(2) .3854(2) .5057(3) .4441(2) 4.5(1)
H(31) .4280(2) .2673(3) .3847(2) 4.5(1)
H(32) .4647(2) .2101(3) .4927(2) 4.5(1)
H(51) .3523(2) -.1067(4) .3369(2) 4.5(1)
H(52) .3455(2) .0763(4) .2850(2) 4.5(1)
H(61) .1830(2) -.0418(3) .2068(2) 4.5(1)
H(62) .1708(2) -.1256(3) .3005(2) 4.5(1)
H(7) .1444(2) .2262(3) .2445(2) 4.5(1)
H(81) -.0076(2) .0370(3) .2412(2) 4.5(1)
H(82) -.0070(2) .2273(3) .2841(2) 4.5(1)
H(91) -.0248(2) .0533(3) .4019(2) 4.5(1)
H(92) .0585(2) -.0856(3) .3870(2) 4.5(1)
H(10) .1657(2) .0684(3) .5091(2) 4.5(1)
H(111) .0857(2) .2964(3) .5451(2) 4.5(1)
H(112) .0282(2) .3460(3) .4374(2) 4.5(1)
H(151) .4569(3) -.0316(4) .7080(2) 11.0(6)
H(152) .3952(3) -.1887(4) .6439(2) 11.0(6)
H(161) .3149(3) -.1161(5) .7527(2) 11.0(6)
H(162) .2363(3) -.0789(5) .6491(2) 11.0(6)
H(163) .2979(3) .0782(5) .7132(2) 11.0(6)
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
O(3) C(12) O(5) 108.1(2) yes
O(3) C(12) C(1) 104.0(2) yes
O(3) C(12) C(11) 109.9(2) yes
O(5) C(12) C(1) 116.8(2) yes
O(5) C(12) C(11) 111.0(2) yes
C(1) C(12) C(11) 106.8(2) yes
C(1) C(13) C(4) 106.2(2) yes
C(1) C(13) C(7) 117.3(2) yes
C(1) C(13) C(10) 105.4(2) yes
C(4) C(13) C(7) 105.2(2) yes
C(4) C(13) C(10) 119.1(2) yes
C(7) C(13) C(10) 104.2(2) yes
C(5) C(6) C(7) 103.9(2) no
C(6) C(7) C(13) 105.0(2) no
C(8) C(7) C(13) 106.0(2) no
C(7) C(8) C(9) 104.1(2) no
C(8) C(9) C(10) 103.8(2) no
C(9) C(10) C(11) 112.1(2) no
C(9) C(10) C(13) 105.5(2) no
C(11) C(10) C(13) 105.4(2) no
C(10) C(11) C(12) 106.6(2) no
O(2) C(14) O(4) 123.3(2) no
O(2) C(14) C(4) 124.0(2) no
O(4) C(14) C(4) 112.6(2) no
O(4) C(15) C(16) 111.8(3) no
O(1) C(17) O(3) 121.8(3) no
O(1) C(17) C(2) 127.4(3) no
O(3) C(17) C(2) 110.8(2) no
C(1) C(2) C(3) 106.8(2) no
C(1) C(2) C(17) 103.9(2) no
C(3) C(2) C(17) 113.3(2) no
C(2) C(3) C(4) 107.8(2) no
C(3) C(4) C(5) 112.4(2) no
C(3) C(4) C(13) 105.7(2) no
C(3) C(4) C(14) 113.3(2) no
C(5) C(4) C(13) 105.1(2) no
C(5) C(4) C(14) 110.1(2) no
C(13) C(4) C(14) 109.8(2) no
C(4) C(5) C(6) 105.1(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(3) C(12) 1.460(3) yes
O(5) C(12) 1.384(3) yes
C(1) C(13) 1.553(3) yes
C(4) C(13) 1.593(3) yes
C(7) C(13) 1.546(3) yes
C(10) C(13) 1.585(4) yes
O(1) C(17) 1.197(3) no
O(2) C(14) 1.207(3) no
O(3) C(17) 1.345(4) no
O(4) C(14) 1.321(3) no
O(4) C(15) 1.459(4) no
C(1) C(2) 1.521(3) no
C(1) C(12) 1.531(4) no
C(2) C(3) 1.526(4) no
C(2) C(17) 1.500(4) no
C(3) C(4) 1.547(3) no
C(4) C(5) 1.541(4) no
C(4) C(14) 1.507(3) no
C(5) C(6) 1.519(3) no
C(6) C(7) 1.528(4) no
C(7) C(8) 1.520(4) no
C(8) C(9) 1.507(4) no
C(9) C(10) 1.533(3) no
C(10) C(11) 1.523(4) no
C(11) C(12) 1.496(4) no
C(15) C(16) 1.451(6) 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
O(3) C(12) O(5) H 66.5(18) yes
C(2) C(1) C(13) C(4) -10.1(3) no
C(1) C(13) C(4) C(3) -4.5(2) no
C(13) C(4) C(3) C(2) 17.5(2) no
C(4) C(3) C(2) C(1) -24.2(3) no
C(3) C(2) C(1) C(13) 21.2(3) no
C(8) C(7) C(13) C(10) 16.2(2) no
C(7) C(13) C(10) C(9) 8.7(2) no
C(13) C(10) C(9) C(8) -30.5(2) no
C(10) C(9) C(8) C(7) 41.0(3) no
C(9) C(8) C(7) C(13) -35.8(2) no
C(11) C(10) C(13) C(1) 14.1(2) no
C(10) C(13) C(1) C(12) 4.0(2) no
C(13) C(1) C(12) C(11) -21.2(2) no
C(1) C(12) C(11) C(10) 30.6(2) no
C(12) C(11) C(10) C(13) -27.5(2) no
C(5) C(4) C(13) C(7) 1.6(2) no
C(4) C(13) C(7) C(6) 22.0(2) no
C(13) C(7) C(6) C(5) -37.9(3) no
C(7) C(6) C(5) C(4) 39.0(3) no
C(6) C(5) C(4) C(13) -24.8(3) no
C(12) C(1) C(2) C(17) 15.2(2) no
C(1) C(2) C(17) O(3) -4.8(2) no
C(2) C(17) O(3) C(12) -8.5(3) no
C(17) O(3) C(12) C(1) 17.9(2) no
O(3) C(12) C(1) C(2) -19.8(2) no
C(13) C(4) C(14) O(4) -88.0(2) no
