3-Nitrodibenzofuran and 3-Iododibenzofuran
Chaloner, P. A.; Hitchcock, P. B.; Sutton, P. G.; Acta Crystallographica Section C 51 (1995) 2680–2683; doi:10.1107/S0108270194013338

data_2004254
_publ_section_title
;
 3-Nitrodibenzofuran and 3-Iododibenzofuran
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2680
_journal_page_last               2683
_journal_paper_doi               10.1107/S0108270194013338
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H7 I1 O1'
_chemical_formula_sum            'C12 H7 I O'
_chemical_formula_weight         294.1
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 98.14(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.245(2)
_cell_length_b                   13.399(5)
_cell_length_c                   11.899(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     985.6(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1974
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.17
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.98
_exptl_crystal_description       'elongated cubes'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.58
_refine_ls_goodness_of_fit_obs   1.2
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1415
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1415
_reflns_number_total             1815
_reflns_observed_criterion       F^2^>2\s(F^2^)
_cod_data_source_file            hu1087.cif
_cod_data_source_block           hu1087b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        986.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H7 I1 O1'
_cod_database_code               2004254