#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003691.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003691
loop_
_publ_author_name
'Gainsford, G. J.'
'Furneaux, R. H.'
'Mason, J. M.'
'Miller, I. J.'
_publ_section_title
;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
 (1R)-(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
;
_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       θ/2θ
_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/[σ²(Fₒ)²+0.0423P²+0.11P] where P = [max(Fₒ²,o)+2Fc²]'
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .1131(3) .8844(2) .0364(4) .033(1)
O(1) .2691(3) .8151(2) .1216(3) .051(1)
C(2) .0680(4) .9563(2) -.1849(4) .036(1)
O(3) -.1474(3) .9217(2) -.3698(2) .047(1)
C(4) -.3121(4) .8865(2) -.2975(5) .044(1)
C(5) -.2880(4) .8783(2) -.0801(4) .043(1)
C(6) -.0660(4) .9091(2) .1255(4) .037(1)
H(2) .1850(34) .9411(18) -.2487(33) .29(5)
H(4) -.4498(38) .8673(23) -.4299(39) .47(7)
H(5) -.4103(43) .8546(24) -.0482(42) .056(7)
H(6) -.0333(35) .8629(22) .2630(42) .46(7)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) C(1) C(6) . 125.7(2) yes
O(1) C(1) C(2) . 123.4(2) yes
C(6) C(1) C(2) . 110.8(2) yes
O(3) C(2) C(1) . 110.5(2) yes
O(3) C(2) C(6) 3_575 110.5(2) yes
C(1) C(2) C(6) 3_575 107.9(2) yes
C(4) O(3) C(2) . 115.5(2) yes
C(5) C(4) O(3) . 126.0(2) yes
C(4) C(5) C(6) . 122.1(2) yes
C(1) C(6) C(5) . 104.2(2) yes
C(1) C(6) C(2) 3_575 110.5(2) yes
C(5) C(6) C(2) 3_575 108.9(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) O(1) . 1.204(2) yes
C(1) C(6) . 1.503(3) yes
C(1) C(2) . 1.520(3) yes
C(2) O(3) . 1.447(3) yes
C(2) C(6) 3_575 1.544(3) yes
O(3) C(4) . 1.374(3) yes
C(4) C(5) . 1.309(3) yes
C(5) C(6) . 1.519(3) yes
C(6) C(2) 3_575 1.544(3) yes
