(1β,5α,6β)-10,10-(1,2-Ethylenedioxy)-1,5-di-methylbicyclo [4.4.0]decan-4-one
Park, Kwangyong; Swenson, Dale C.; Scott, William J.; Wiemer, David F.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 268–270; doi:10.1107/S0108270194008759

data_2003192
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        '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
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

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