Adducts from the Pyrolysis of Cellulose: (1α,2β,6β,7α)-3,8-Dioxatricyclo[5.3.1.1^2,6^]dodeca-4,9-diene-11,12-dione and (1<i>R</i>)-(1α,2β,3α,6α,8β,9α)-5,13,14-Trioxatetracyclo[7.3.1.1^3,6^.0^2,8^]tetradec-10-ene-7,12-dione
Gainsford, G. J.; Furneaux, R. H.; Mason, J. M.; Miller, I. J.; Acta Crystallographica Section C 51 (1995) 1369–1372; doi:10.1107/S0108270195000242

data_2003692
_publ_section_title
;Adducts from the Pyrolysis of Cellulose:
 (1\a,2\b,6\b,7\a)-3,8-Dioxatricyclo[5.3.1.1^2,6^]dodeca-4,9-diene-11,12-dione
 and
 (1<i>R</i>)-(1\a,2\b,3\a,6\a,8\b,9\a)-5,13,14-Trioxatetracyclo[7.3.1.1^3,6^.0^2,8^]tetradec-10-ene-7,12-dione
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1369
_journal_page_last               1372
_journal_paper_doi               10.1107/S0108270195000242
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
'Furneaux, Mason & Miller (1984), compound (17)'
_chemical_formula_sum            'C11 H10 O5'
_chemical_formula_weight         222.2
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.154(2)
_cell_length_b                   12.257(8)
_cell_length_c                   16.034(8)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      14.6
_cell_volume                     1012.9(9)
_diffrn_measurement_device       'Nicolet R3m'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  'unique set only'
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            509
_diffrn_reflns_theta_max         18.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.17
_refine_ls_hydrogen_treatment    'H-atom treatment: see below'
_refine_ls_number_parameters     167
_refine_ls_number_reflns         478
_refine_ls_R_factor_obs          0.0461
_refine_ls_shift/esd_max         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)^2^+0.089P^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0621
_reflns_number_observed          333
_reflns_number_total             478
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            kh1010.cif
_cod_data_source_block           17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)^2^+0.089P^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~)^2^+0.089P^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1013.1(9)
_cod_database_code               2003692