#------------------------------------------------------------------------------
#$Date: 2017-09-12 14:02:29 +0100 (Tue, 12 Sep 2017) $
#$Revision: 200787 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003192.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_2003192
loop_
_publ_author_name
'Park, Kwangyong'
'Swenson, Dale C.'
'Scott, William J.'
'Wiemer, David F.'
_publ_section_title
;
 (1\b,5\a,6\b)-10,10-(1,2-Ethylenedioxy)-1,5-di-methylbicyclo [4.4.0]decan-4-one
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              268
_journal_page_last               270
_journal_paper_doi               10.1107/S0108270194008759
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C14 H22 O3'
_chemical_formula_structural     ?
_chemical_formula_sum            'C14 H22 O3'
_chemical_formula_weight         238.3
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.70(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.889(1)
_cell_length_b                   19.490(3)
_cell_length_c                   8.559(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     1288.7(6)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method
;\q-2\q scans [range (0.8 + 0.35tan\q)\%, speed 1.67-5.0\% min^-1^,
background determined by the Lehman-Larson method]
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  '0.058 on I'
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5325
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <2.0
_diffrn_standards_interval_count '400 for orientation'
_diffrn_standards_interval_time  '240 min for intensity'
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'irregular cube'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_details ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     ?
_refine_ls_goodness_of_fit_obs   1.43
_refine_ls_hydrogen_treatment
;
All H atoms were included in the structure-factor calculation at fixed
positions with C-H = 0.95\%A.
;
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1840
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.04F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          1840
_reflns_number_total             2622
_reflns_observed_criterion       I>2\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
(0.04F)^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) + (0.04F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003192
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O(1) 0.084(1) -0.021(1) -0.0175(7) 0.134(1) 0.0257(9) 0.0615(8)
O(2) 0.0471(6) -0.0133(5) -0.0007(4) 0.0532(6) 0.0088(5) 0.0465(5)
O(3) 0.0438(6) -0.0178(5) -0.0006(5) 0.0679(7) 0.0188(6) 0.0630(6)
C(1) 0.0381(7) 0.0013(6) 0.0084(5) 0.0387(7) 0.0039(6) 0.0443(7)
C(2) 0.0488(8) -0.0091(7) 0.0106(6) 0.060(1) 0.0113(7) 0.0511(8)
C(3) 0.071(1) -0.008(1) 0.0159(7) 0.081(1) 0.0105(8) 0.0461(8)
C(4) 0.070(1) -0.0074(9) 0.0033(7) 0.071(1) -0.0015(8) 0.0398(8)
C(5) 0.062(1) -0.0145(8) 0.0039(7) 0.0535(9) -0.0030(7) 0.0468(8)
C(6) 0.0424(7) -0.0061(6) 0.0060(6) 0.0433(8) 0.0039(6) 0.0400(7)
C(7) 0.0377(8) 0.0028(8) 0.0083(6) 0.069(1) -0.0006(8) 0.0581(9)
C(8) 0.0555(9) 0.0128(9) 0.0163(7) 0.069(1) -0.0124(9) 0.066(1)
C(9) 0.064(1) 0.0001(8) 0.0069(8) 0.0482(9) -0.0135(7) 0.0620(9)
C(10) 0.0391(7) -0.0069(6) 0.0047(6) 0.0407(8) 0.0041(6) 0.0481(7)
C(11) 0.0576(9) 0.0181(8) 0.0113(8) 0.060(1) -0.0040(9) 0.067(1)
C(12) 0.086(1) -0.049(1) -0.0024(9) 0.103(1) -0.003(1) 0.063(1)
C(13) 0.0518(9) -0.0133(8) -0.0016(7) 0.070(1) 0.0086(8) 0.0527(9)
C(14) 0.0484(9) -0.0104(8) 0.0003(7) 0.068(1) 0.0008(8) 0.0549(9)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) 0.4615(2) 0.8721(1) 0.1527(2) 0.0978(5)
O(2) 0.9159(1) 0.85509(6) 0.8481(1) 0.0504(3)
O(3) 1.0664(1) 0.93121(6) 0.7265(1) 0.0598(4)
C(1) 0.8336(2) 0.86594(8) 0.5612(2) 0.0404(4)
C(2) 0.8426(2) 0.91508(9) 0.4218(2) 0.0531(5)
C(3) 0.7603(3) 0.8857(1) 0.2588(2) 0.0655(5)
C(4) 0.5842(3) 0.8565(1) 0.2549(2) 0.0613(5)
C(5) 0.5703(2) 0.80745(9) 0.3882(2) 0.0550(5)
C(6) 0.6438(2) 0.84245(8) 0.5514(2) 0.0422(4)
C(7) 0.5260(2) 0.9009(1) 0.5847(2) 0.0552(5)
C(8) 0.5950(2) 0.9355(1) 0.7431(2) 0.0632(5)
C(9) 0.7778(2) 0.96122(9) 0.7524(2) 0.0588(5)
C(10) 0.8976(2) 0.90382(8) 0.7212(2) 0.0432(4)
C(11) 0.9534(2) 0.8043(1) 0.5562(2) 0.0617(5)
C(12) 0.3883(3) 0.7788(1) 0.3735(3) 0.0865(6)
C(13) 1.0684(2) 0.8728(1) 0.9620(2) 0.0599(5)
C(14) 1.1795(2) 0.9087(1) 0.8675(2) 0.0585(5)
H(11A) 0.9427 0.7730 0.6387 0.08*
H(11B) 0.9217 0.7820 0.4556 0.08*
H(11C) 1.0698 0.8197 0.5708 0.08*
H(12B) 0.3858 0.7481 0.4594 0.1*
H(12C) 0.3559 0.7549 0.2752 0.1*
H(12A) 0.3095 0.8154 0.3766 0.1*
H(2A) 0.7839 0.9563 0.4373 0.06*
H(2B) 0.9607 0.9248 0.4227 0.06*
H(3A) 0.7508 0.9212 0.1816 0.08*
H(3B) 0.8329 0.8503 0.2328 0.08*
H(5) 0.6391 0.7680 0.3808 0.06*
H(6) 0.6455 0.8095 0.6334 0.05*
H(7A) 0.5173 0.9340 0.5020 0.06*
H(7B) 0.4144 0.8828 0.5857 0.06*
H(8A) 0.5224 0.9731 0.7551 0.08*
H(8B) 0.5946 0.9034 0.8265 0.08*
H(9A) 0.7764 0.9962 0.6749 0.08*
H(9B) 0.8202 0.9794 0.8559 0.08*
H(13A) 1.0408 0.9022 1.0417 0.08*
H(13B) 1.1243 0.8328 1.0107 0.08*
H(14A) 1.2639 0.8782 0.8421 0.08*
H(14B) 1.2356 0.9467 0.9253 0.08*