2,9-Dioxo-1,6,8,13-tetraoxadispiro[4.1.4.3]tetradeca-3,10-diene, C~10~H~8~O~6~
Cottier, L.; Descotes, G.; Eymard, L.; Faure, R.; Acta Crystallographica Section C 50 (1994) 625–627; doi:10.1107/S0108270193010340

data_2009651
_publ_section_title
;
 2,9-Dioxo-1,6,8,13-tetraoxadispiro[4.1.4.3]tetradeca-3,10-diene,
 C~10~H~8~O~6~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              625
_journal_page_last               627
_journal_paper_doi               10.1107/S0108270193010340
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H8 O6'
_chemical_formula_weight         224.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SDP system (B. A. Frenz & Associates, 1982)'
_cell_angle_alpha                101.540(10)
_cell_angle_beta                 98.880(10)
_cell_angle_gamma                106.620(10)
_cell_formula_units_Z            4
_cell_length_a                   8.0480(10)
_cell_length_b                   8.3980(10)
_cell_length_c                   15.918(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      52.5
_cell_measurement_theta_min      26.7
_cell_volume                     984.1(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-5/3\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5424
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4037
_diffrn_reflns_theta_max         73
_diffrn_standards_decay_%        5.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.06
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  .967
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         -0.27
_refine_diff_density_min         0.22
_refine_ls_goodness_of_fit_obs   0.61
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3579
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.21
_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         0.057
_reflns_number_observed          3579
_reflns_number_total             3864
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1070.cif
_cod_data_source_block           pa1070_structure_1_of_1
_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_original_cell_volume        984.2
_cod_database_code               2009651