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_2003691
_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 (9)'
_chemical_formula_sum            'C10 H8 O4'
_chemical_formula_weight         192.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 114.382(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.4574(12)
_cell_length_b                   11.1198(24)
_cell_length_c                   6.2652(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      3.5
_cell_volume                     409.75(14)
_diffrn_measurement_device       'Nicolet R3m'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            870
_diffrn_reflns_theta_max         25.02
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.145
_refine_ls_extinction_coef       'secondary 0.080(13)'
_refine_ls_extinction_method     'Pseudo-secondary (SHELXL93; Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.038
_refine_ls_hydrogen_treatment    'refall isotropically'
_refine_ls_number_parameters     81
_refine_ls_number_reflns         725
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~)^2^+0.0423P^2^+0.11P] where P = [max(F~o~^2^,o)+2F~c~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.100
_reflns_number_observed          509
_reflns_number_total             725
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            kh1010.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(F~o~)^2^+0.0423P^2^+0.11P] where P =
[max(F~o~^2^,o)+2F~c~^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^+0.0423P^2^+0.11P] where P =
[max(F~o~^2^,o)+2F~c~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        409.75(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003691