3-Iodo-2,6-dinitrotoluene
Watkin, David J.; Motherwell, W. D. S.; Cooper, Richard I.; Pantos, Stefan; Steadman, Oliver I.; Acta Crystallographica Section E 61 (2005) o2836–o2838; doi:10.1107/S1600536805024864

data_2206743
_publ_section_title
;
 3-Iodo-2,6-dinitrotoluene
;
_journal_coeditor_code           LH6482
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2836
_journal_page_last               o2838
_journal_paper_doi               10.1107/S1600536805024864
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C7 H5 I1 N2 O4'
_chemical_formula_moiety         'C7 H5 I1 N2 O4'
_chemical_formula_sum            'C7 H5 I N2 O4'
_chemical_formula_weight         308.03
_chemical_name_systematic
;
3-Iodo-2,6-dinitrotoluene
;
_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
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 92.084(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0997(5)
_cell_length_b                   6.9493(3)
_cell_length_c                   12.3296(5)
_cell_measurement_reflns_used    3027
_cell_measurement_temperature    110
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     950.42(7)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9545
_diffrn_reflns_theta_full        26.107
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         5.515
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.360
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.8874
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000695
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(F^2^) + (0.01P)^2^] where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0668
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                2140
_reflns_number_total             2140
_reflns_threshold_expression     I>-10\s(I)
_cod_data_source_file            lh6482.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C7 H5 I1 N2 O4'
_cod_database_code               2206743
_cod_database_fobs_code          2206743