#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/17/2001727.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_2001727
loop_
_publ_author_name
'Mague, J. T.'
'Ensley, H. E.'
'Chen, G.'
_publ_section_title
;
 Structure of the epoxide of a tricyclic lactone
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              996
_journal_page_last               998
_journal_paper_doi               10.1107/S0108270192011971
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H18 O3'
_chemical_formula_weight         222.29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.562(2)
_cell_length_b                   9.9784(9)
_cell_length_c                   9.6781(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.83
_cell_measurement_theta_min      13.20
_cell_volume                     1116.6(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1434
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        '-7.6% over 13.4 h'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       I~c~/I~o~=0.974+2.9X10^-7^I~c~
_refine_ls_goodness_of_fit_obs   1.53
_refine_ls_number_parameters     127
_refine_ls_number_reflns         851
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F/[(σI)²+(0.04F²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          851
_reflns_number_total             1434
_reflns_observed_criterion       I>=2.0\sI
_cod_data_source_file            cr1036.cif
_cod_data_source_block           cr1036_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F/[(\s~I~)^2^+(0.04F^2^)^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F/[(\s~I~)^2^+(0.04F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1116.6(4)
_cod_database_code               2001727
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .1220(2) .1272(2) -.186
O(2) -.1431(2) .3952(2) .0178(3)
O(3) -.1242(2) .4110(3) .2387(3)
C(1) -.0792(3) .2437(3) -.1803(4)
C(2) -.1234(3) .0965(3) .0154(4)
C(3) .0295(4) .2067(4) .2780(4)
C(4) -.0728(4) .2546(4) -.3377(4)
C(5) .1440(3) .2599(3) -.1315(4)
C(6) -.0869(3) .3614(3) .1343(4)
C(7) .1270(3) .3512(3) .0988(4)
C(8) .0310(3) .1995(3) -.1127(4)
C(9) .0006(3) .1506(3) .0283(4)
C(10) -.1693(3) .1431(3) -.1256(5)
C(11) -.1052(3) .3844(3) -.1260(4)
C(12) .2092(3) .2797(4) .0006(4)
C(13) .0163(3) .2667(3) .1347(4)
H(5) .151(2) .318(3) -.198(3)
H(9) .060(3) .079(3) .058(3)
H(3A) -.0353 .1514 .2976
H(3B) .0339 .2767 .3443
H(3C) .0981 .1544 .2815
H(4A) -.0060 .3043 -.3630
H(4B) -.0684 .1672 -.3766
H(4C) -.1398 .2987 -.3711
H(2A) -.1703 .1313 .0875
H(2B) -.1232 .0013 .0199
H(7A) .1031 .4328 .0570
H(7B) .1671 .3701 .1821
H(10A) -.1762 .0691 -.1869
H(10B) -.2424 .1852 -.1154
H(11A) -.0366 .4361 -.1354
H(11B) -.1643 .4214 -.1823
H(12A) .2760 .3328 -.0151
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
C(5) O(1) C(8) 59.8(3) yes
C(6) O(2) C(11) 129.3(3) yes
C(4) C(1) C(8) 114.4(4) yes
C(4) C(1) C(10) 115.1(4) yes
C(4) C(1) C(11) 106.6(4) yes
C(8) C(1) C(10) 103.4(4) yes
C(8) C(1) C(11) 106.6(4) yes
C(10) C(1) C(11) 110.5(4) yes
C(9) C(2) C(10) 105.8(4) yes
O(1) C(5) C(8) 60.7(3) yes
O(1) C(5) C(12) 122.0(4) yes
O(1) C(5) H(5) 108.(3) yes
C(8) C(5) C(12) 114.1(5) yes
C(8) C(5) H(5) 116.(3) yes
C(12) C(5) H(5) 121.(3) yes
O(2) C(6) O(3) 115.2(4) yes
O(2) C(6) C(13) 122.7(4) yes
O(3) C(6) C(13) 122.2(5) yes
C(12) C(7) C(13) 113.3(4) yes
O(1) C(8) C(1) 123.1(4) yes
O(1) C(8) C(5) 59.5(3) yes
O(1) C(8) C(9) 116.9(4) yes
C(1) C(8) C(5) 126.6(4) yes
C(1) C(8) C(9) 107.1(4) yes
C(5) C(8) C(9) 117.2(4) yes
C(2) C(9) C(8) 105.7(4) yes
C(2) C(9) C(13) 114.9(4) yes
C(2) C(9) H(9) 108.(3) yes
C(8) C(9) C(13) 109.3(4) yes
C(8) C(9) H(9) 116.(3) yes
C(13) C(9) H(9) 103.(3) yes
C(1) C(10) C(2) 106.0(4) yes
O(2) C(11) C(1) 117.0(4) yes
C(5) C(12) C(7) 106.0(4) yes
C(3) C(13) C(6) 108.8(4) yes
C(3) C(13) C(7) 110.1(4) yes
C(3) C(13) C(9) 108.6(4) yes
C(6) C(13) C(7) 107.7(3) yes
C(6) C(13) C(9) 111.0(4) yes
C(7) C(13) C(9) 110.5(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(5) 1.450(6) yes
O(1) C(8) 1.467(6) yes
O(2) C(6) 1.343(6) yes
O(2) C(11) 1.464(7) yes
O(3) C(6) 1.207(6) yes
C(1) C(4) 1.534(7) yes
C(1) C(8) 1.495(6) yes
C(1) C(10) 1.543(7) yes
C(1) C(11) 1.522(6) yes
C(2) C(9) 1.541(6) yes
C(2) C(10) 1.545(8) yes
C(3) C(13) 1.513(7) yes
C(5) C(8) 1.453(7) yes
C(5) C(12) 1.497(8) yes
C(5) H(5) 0.76(5) yes
C(6) C(13) 1.521(6) yes
C(7) C(12) 1.521(7) yes
C(7) C(13) 1.569(6) yes
C(8) C(9) 1.494(7) yes
C(9) C(13) 1.564(6) yes
C(9) H(9) 0.98(5) yes
