#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004714.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_2004714
loop_
_publ_author_name
'Ghosh, K.'
'Pramanik, A.'
_publ_section_title
(1RS,4aSR,12aSR)-1-Methyl-1,2,3,4,4a,5,6,7,12,12a-decahydrodibenzo[a,d]cyclooctene-1,4a-carbolactone
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1029
_journal_page_last               1030
_journal_paper_doi               10.1107/S0108270195013199
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H22 O2'
_chemical_formula_weight         270.4
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   11.873(2)
_cell_length_b                   14.322(4)
_cell_length_c                   17.541(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     2982.8(14)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1982)'
_computing_data_reduction        P3
_computing_molecular_graphics    'SHELXTL-Plus XP'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1965
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      1.20
_exptl_crystal_density_method    flotation
_exptl_crystal_description       orthorhombic
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1316
_refine_ls_R_factor_obs          0.0708
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0020F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0705
_reflns_number_observed          1316
_reflns_number_total             1965
_reflns_observed_criterion       I>1\s(I)
_cod_data_source_file            de1005.cif
_cod_data_source_block           de1005a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0020F^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) +
0.0020F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2983.0(10)
_cod_database_code               2004714
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .1694(4) .4852(3) .2472(3) .041(2)
C(2) .0707(4) .5354(3) .2567(3) .051(2)
C(3) .0082(4) .5640(3) .1935(4) .060(2)
C(4) .0426(5) .5411(3) .1214(3) .061(2)
C(5) .1401(5) .4916(3) .1116(3) .054(2)
C(6) .2065(4) .4636(3) .1736(3) .045(2)
C(7) .3146(4) .4134(3) .1590(3) .052(2)
C(8) .3071(4) .3068(3) .1530(3) .056(2)
C(9) .2415(4) .2558(3) .2162(3) .049(2)
C(10) .2748(4) .2757(3) .2989(2) .041(2)
C(11) .4016(4) .2850(3) .3133(3) .047(2)
C(12) .4287(4) .2819(4) .3987(3) .062(2)
C(13) .3472(5) .3408(3) .4460(3) .057(2)
C(14) .2239(4) .3230(3) .4229(2) .049(2)
C(15) .2062(4) .3521(3) .3387(2) .040(1)
C(16) .2321(4) .4540(3) .3181(2) .044(2)
C(17) .2082(5) .2195(3) .4144(3) .054(2)
C(18) .1416(5) .3663(4) .4781(3) .078(2)
O(1) .1796(3) .1629(3) .4615(2) .086(2)
O(2) .2371(3) .1922(2) .3429(2) .052(1)
H(2) .0451 .5399 .3104 .080
H(3) -.0591 .5947 .1967 .080
H(4) -.0045 .5585 .0780 .080
H(5) .1648 .4779 .0620 .080
H(7A) .3543 .4327 .1025 .080
H(7B) .3802 .4300 .1951 .080
H(8A) .2578 .2807 .1014 .080
H(8B) .3866 .2855 .1563 .080
H(9A) .2555 .1890 .2130 .080
H(9B) .1418 .2638 .2142 .080
H(11A) .4438 .3427 .2904 .080
H(11B) .4395 .2353 .2864 .080
H(12A) .4371 .2189 .4120 .080
H(12B) .5156 .3033 .3991 .080
H(13A) .3797 .4147 .4432 .080
H(13B) .3616 .3232 .5009 .080
H(15) .1159 .3410 .3301 .080
H(16A) .2007 .4871 .3628 .080
H(16B) .3181 .4637 .3116 .080
H(18A) .1423 .3366 .5253 .080
H(18B) .1491 .4304 .4791 .080
H(18C) .0605 .3597 .4602 .080
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(2) C(1) C(6) 119.5(4) yes
C(6) C(1) C(16) 122.5(4) yes
C(2) C(3) C(4) 120.4(5) yes
C(4) C(5) C(6) 121.7(5) yes
C(1) C(6) C(7) 122.4(4) yes
C(6) C(7) C(8) 116.2(4) yes
C(8) C(9) C(10) 117.6(4) yes
C(9) C(10) C(15) 115.3(4) yes
C(9) C(10) O(2) 105.3(3) yes
C(15) C(10) O(2) 100.2(3) yes
C(11) C(12) C(13) 112.5(4) yes
C(13) C(14) C(15) 109.6(4) yes
C(15) C(14) C(17) 98.9(3) yes
C(15) C(14) C(18) 114.5(4) yes
C(10) C(15) C(14) 99.8(3) yes
C(14) C(15) C(16) 116.9(3) yes
C(14) C(17) O(1) 129.1(5) yes
O(1) C(17) O(2) 120.7(4) yes
C(2) C(1) C(16) 118.0(4) yes
C(1) C(2) C(3) 120.4(5) yes
C(3) C(4) C(5) 119.5(5) yes
C(1) C(6) C(5) 118.4(4) yes
C(5) C(6) C(7) 119.2(4) yes
C(7) C(8) C(9) 116.9(4) yes
C(9) C(10) C(11) 115.3(4) yes
C(11) C(10) C(15) 112.6(3) yes
C(11) C(10) O(2) 106.2(3) yes
C(10) C(11) C(12) 111.4(4) yes
C(12) C(13) C(14) 111.6(4) yes
C(13) C(14) C(17) 107.9(4) yes
C(13) C(14) C(18) 112.2(4) yes
C(17) C(14) C(18) 112.9(4) yes
C(10) C(15) C(16) 117.8(4) yes
C(1) C(16) C(15) 112.0(3) yes
C(14) C(17) O(2) 110.1(4) yes
C(10) O(2) C(17) 108.9(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.385(6) yes
C(1) C(16) 1.517(6) yes
C(3) C(4) 1.369(9) yes
C(5) C(6) 1.404(7) yes
C(7) C(8) 1.532(7) yes
C(9) C(10) 1.531(6) yes
C(10) C(15) 1.532(6) yes
C(11) C(12) 1.533(7) yes
C(13) C(14) 1.540(7) yes
C(14) C(17) 1.502(7) yes
C(15) C(16) 1.535(6) yes
C(17) O(2) 1.358(6) yes
C(1) C(6) 1.399(7) yes
C(2) C(3) 1.395(8) yes
C(4) C(5) 1.368(8) yes
C(6) C(7) 1.492(7) yes
C(8) C(9) 1.540(7) yes
C(10) C(11) 1.531(7) yes
C(10) O(2) 1.492(5) yes
C(12) C(13) 1.528(7) yes
C(14) C(15) 1.550(6) yes
C(14) C(18) 1.509(7) yes
C(17) O(1) 1.206(6) yes
