Structure of 6-methyl-2-oxabicyclo[4.3.0]non-4-ene-3,8-dione
Zukerman-Schpector, J.; Boscaini, R. C.; Ferreira, J. T. B.; Marques, F. A.; Acta Crystallographica Section C 49 (1993) 385–387; doi:10.1107/S0108270192008497

data_2002007
_publ_section_title
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 Structure of 6-methyl-2-oxabicyclo[4.3.0]non-4-ene-3,8-dione
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              385
_journal_page_last               387
_journal_paper_doi               10.1107/S0108270192008497
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H10 O3'
_chemical_formula_weight         166.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.610(5)
_cell_length_b                   11.272(3)
_cell_length_c                   10.738(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    83
_cell_measurement_theta_max      19
_cell_measurement_theta_min      8
_cell_volume                     800.1(7)
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1123
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.5
_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    1.380
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.18
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_number_parameters     110
_refine_ls_number_reflns         799
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = [\s^2^(|F~o~|+0.0005|F~o~|^2^)]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          799
_reflns_number_total             1123
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1018.cif
_cod_data_source_block           li1018_structure_1_of_1
_cod_depositor_comments
;
 Removing the 'x-1/2,1-y,z', '1/2+x,1-y,z' space group operations, adding the
 '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z' space group operations and
 updating the space group information.

 Antanas Vaitkus,
 2017-11-21

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
[\s^2^(|F~o~|+0.0005|F~o~|^2^)]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(|F~o~|+0.0005|F~o~|^2^)]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        800.0(10)
_cod_database_code               2002007