#------------------------------------------------------------------------------
#$Date: 2022-09-28 15:56:03 +0200 (Wed 28 de Sep de 2022) $
#$Revision: 278244 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002015.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_2002015
loop_
_publ_author_name
'Fitzgerald, L. J.'
'Gallucci, J. C.'
'Gerkin, R. E.'
_publ_section_title
;
 Structure of dibenzofuran-<i>d</i>~8~, C~12~D~8~O, at 173 K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              398
_journal_page_last               400
_journal_paper_doi               10.1107/S0108270192009375
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 D8 O'
_chemical_formula_weight         176.20
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source
;
Cromer & Waber (1974) for C and O; Stewart, Davidson & Simpson
 (1965) for H
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.526(2)
_cell_length_b                   19.107(2)
_cell_length_c                   5.785(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      13.5
_cell_volume                     831.9(4)
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2539
_diffrn_reflns_theta_max         37.5
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.0786
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       2.8E-6(7)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   2.11
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1122
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=\s~F~^-2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1122
_reflns_number_total             2539
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            st1020.cif
_cod_data_source_block           st1020_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=\s~F~^-2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=\s~F~^-2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C12 D8 O1'
_cod_database_code               2002015
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .2518(2) .2500 .2294(3)
C(1) .2026(2) .30760(10) .3594(3)
C(2) .2331(2) .37590(10) .2960(3)
C(3) .1766(2) .42710(10) .4522(3)
C(4) .0939(2) .40930(10) .6604(3)
C(5) .0661(2) .33990(10) .7204(3)
C(6) .1224(2) .28770(10) .5669(2)
O(1D) .040(4) .250 .770(5)
C(1D) .091(3) .3080(10) .645(5)
C(2D) .071(5) .377(3) .701(6)
C(3D) .123(5) .423(2) .563(9)
C(4D) .209(4) .408(2) .356(8)
C(5D) .232(4) .334(2) .294(6)
C(6D) .171(3) .2890(10) .429(5)
D(2) .289(3) .3860(10) .157(4)
D(3) .193(2) .4760(10) .411(3)
D(4) .055(2) .4460(10) .772(3)
D(5) .012(2) .3260(10) .866(3)
D(2D) .017 .390 .844
D(3D) .104 .471 .602
D(4D) .251 .444 .258
D(5D) .291 .321 .155
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 1 1
1 0 1
2 1 0
1 3 4
2 7 3
0 9 3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) O(1) C(1) 105.5(2) yes
O(1) C(1) C(2) 124.5(2) yes
O(1) C(1) C(6) 111.40(10) yes
C(2) C(1) C(6) 124.0(2) yes
C(1) C(2) C(3) 116.1(2) yes
C(2) C(3) C(4) 121.5(2) yes
C(3) C(4) C(5) 121.0(2) yes
C(4) C(5) C(6) 118.4(2) yes
C(1) C(6) C(5) 118.8(2) yes
C(1) C(6) C(6)i 105.80(10) yes
C(5) C(6) C(6)i 135.40(10) yes
C(1D) O(1D) C(1D) 107(3) yes
O(1D) C(1D) C(2D) 128(3) yes
O(1D) C(1D) C(6D) 112(3) yes
C(2D) C(1D) C(6D) 120(3) yes
C(1D) C(2D) C(3D) 120(3) yes
C(2D) C(3D) C(4D) 123(4) yes
C(3D) C(4D) C(5D) 118(3) yes
C(4D) C(5D) C(6D) 118(3) yes
C(1D) C(6D) C(5D) 122(2) yes
C(1D) C(6D) C(6D) 105(3) yes
C(5D) C(6D) C(6D) 133(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) 1.384(2) yes
C(1) C(2) 1.375(2) yes
C(2) C(3) 1.397(3) yes
C(3) C(4) 1.397(3) yes
C(4) C(5) 1.386(3) yes
C(5) C(6) 1.400(2) yes
C(6) C(1) 1.397(2) yes
C(6) C(6)i 1.441(3) yes
O(1D) C(1D) 1.38(3) yes
C(1D) C(2D) 1.37(6) yes
C(2D) C(3D) 1.26(8) yes
C(3D) C(4D) 1.39(7) yes
C(4D) C(5D) 1.47(6) yes
C(5D) C(6D) 1.25(6) yes
C(6D) C(1D) 1.43(4) yes
C(6D) C(6D)i 1.49(5) yes
