Structure of dibenzofuran-<i>d</i>~8~, C~12~D~8~O, at 173 K
Fitzgerald, L. J.; Gallucci, J. C.; Gerkin, R. E.; Acta Crystallographica Section C 49 (1993) 398–400; doi:10.1107/S0108270192009375

data_2002015
_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