2,5,6-Trichloro-4-iodoisophthalonitrile
Britton, Doyle; Acta Crystallographica Section E 60 (2004) o184–o186; doi:10.1107/S1600536804000133

data_2203222
_publ_section_title
;
 2,5,6-Trichloro-4-iodoisophthalonitrile
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o184
_journal_page_last               o186
_journal_paper_doi               10.1107/S1600536804000133
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C8 Cl3 I N2'
_chemical_formula_moiety         'C8 Cl3 I N2'
_chemical_formula_sum            'C8 Cl3 I N2'
_chemical_formula_weight         357.35
_chemical_name_systematic
;
2,5,6-trichloro-4-iodoisophthalonitrile
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.3657(16)
_cell_length_b                   6.3657(16)
_cell_length_c                   52.125(13)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      3.2
_cell_volume                     2112.2(9)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Siemens SMART 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  0.098
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            18634
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.748
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(XPREP in SHELXTL; Sheldrick, 1994)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.48
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.02(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1872
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0065P)^2^+9.13P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.092
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                1406
_reflns_number_total             1872
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6205.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P  4nw  2abw'
_cod_database_code               2203222
_cod_database_fobs_code          2203222