5-Iodobenzofurazan 1-oxide: polymorphs, pseudosymmetry and disorder
Britton, Doyle; Noland, Wayland E.; Clark, Christopher M.; Acta Crystallographica Section C 64 (2008) o187–o190; doi:10.1107/S0108270108003776

data_2016541
_publ_section_title
;
 5-Iodobenzofurazan 1-oxide: polymorphs, pseudosymmetry and disorder
;
_journal_coeditor_code           GD3185
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o187
_journal_page_last               o190
_journal_paper_doi               10.1107/S0108270108003776
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H3 I N2 O2'
_chemical_formula_moiety         'C6 H3 I N2 O2'
_chemical_formula_sum            'C6 H3 I N2 O2'
_chemical_formula_weight         262.00
_chemical_name_common            '5-Iodobenzofurazan 1-oxide'
_chemical_name_systematic
;
5-iodobenzo-1,2,5-oxadiazole 1-oxide
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.392(4)
_cell_length_b                   7.640(2)
_cell_length_c                   15.284(4)
_cell_measurement_reflns_used    2956
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.6
_cell_volume                     1505.4(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART 1K CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17038
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.201
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '[SADABS (Sheldrick, 1996; Blessing, 1995)]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.29
_refine_diff_density_min         -0.95
_refine_ls_extinction_coef       0.0064(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.021P)^2^+2.97P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.062
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                2916
_reflns_number_total             3437
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3185.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016541
_cod_database_fobs_code          2016541