Torturing the 7-Oxabicyclo[2.2.1]heptane Skeleton with an Oxetane Ring: 4,7-Dioxatricyclo[3.2.1.0^3,6^]octane at 190K
Pinkerton, A. A.; le Drian, C.; Vogel, P.; Acta Crystallographica Section C 52 (1996) 2927–2929; doi:10.1107/S010827019600889X

data_2005574
_publ_section_title
;
 Torturing the 7-Oxabicyclo[2.2.1]heptane Skeleton with an Oxetane
 Ring: 4,7-Dioxatricyclo[3.2.1.0^3,6^]octane at 190K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2927
_journal_page_last               2929
_journal_paper_doi               10.1107/S010827019600889X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H8 O2'
_chemical_formula_weight         112.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 98.86(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.634(3)
_cell_length_b                   6.5478(8)
_cell_length_c                   8.474(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    190
_cell_measurement_theta_max      18
_cell_measurement_theta_min      16
_cell_volume                     528.17(19)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    Direct_methods_(MULTAN;_Main_et_al.,_1980)
_diffrn_ambient_temperature      190
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1106
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       0.25E-04
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   2.81
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         508
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          508
_reflns_number_total             555
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            bk1244.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Changing the space group from '-P 2y' to '-C 2y' after consulting
 the original publication. All related space group information was
 changed accordingly. The Z value was also changed back from '2' to '4'.

 Antanas Vaitkus,
 2017-07-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.0004Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        528.2(3)
_cod_original_sg_symbol_H-M      ' C 2/m'
_cod_database_code               2005574