<i>trans</i>-2-[(Dispiro[2.0.2.1]hept-7-yl)carbonyl]-3-methyl-β-propiolactone
Yufit, D. S.; Kozhushkov, S. I.; de Mejere, A.; Acta Crystallographica Section C 51 (1995) 948–950; doi:10.1107/S0108270194012333

data_2003451
_publ_section_title
<i>trans</i>-2-[(Dispiro[2.0.2.1]hept-7-yl)carbonyl]-3-methyl-\b-propiolactone
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              948
_journal_page_last               950
_journal_paper_doi               10.1107/S0108270194012333
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C12 H14 O3'
_chemical_formula_weight         206.2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                107.69(3)
_cell_angle_beta                 100.23(3)
_cell_angle_gamma                73.48(3)
_cell_formula_units_Z            2
_cell_length_a                   8.000(4)
_cell_length_b                   10.162(4)
_cell_length_c                   7.198(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    123
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     531.8(4)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3000
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.21
_refine_ls_goodness_of_fit_obs   2.78
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2267
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          2267
_reflns_number_total             2799
_reflns_observed_criterion       F>=4\s(F)
_cod_data_source_file            ha1129.cif
_cod_data_source_block           ha1129a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003451