6-Methyl-2-oxabicyclo[4.3.0]non-4-en-3,7-dione, C~9~H~10~O~3~
Zukerman-Schpector, J.; Acta Crystallographica Section C 50 (1994) 2076–2077; doi:10.1107/S0108270194000697

data_2010309
_publ_section_title
;
 6-Methyl-2-oxabicyclo[4.3.0]non-4-en-3,7-dione, C~9~H~10~O~3~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2076
_journal_page_last               2077
_journal_paper_doi               10.1107/S0108270194000697
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H10 O3'
_chemical_formula_weight         166.18
_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           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   8.1510(10)
_cell_length_b                   10.6480(10)
_cell_length_c                   18.330(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    83
_cell_measurement_theta_max      20
_cell_measurement_theta_min      9
_cell_volume                     1590.9(3)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1686
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        +-0.3
_diffrn_standards_interval_time  15
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.97
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.42
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1176
_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~o~| +0.0001(|F~o~|)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          1176
_reflns_number_total             1686
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1083.cif
_cod_data_source_block           li1083_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-29

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^|F~o~|
+0.0001(|F~o~|)^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~o~| +0.0001(|F~o~|)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1590.9(5)
_cod_database_code               2010309