#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/20/2212043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212043
loop_
_publ_author_name
'Sandip Ghosh'
'C. Malla Reddy'
'Gautam R. Desiraju'
_publ_section_title
;
 Hexaiodobenzene: a redetermination at 100K
;
_journal_coeditor_code           BI2147
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o910
_journal_page_last               o911
_journal_paper_doi               10.1107/S1600536807002279
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 I6'
_chemical_formula_moiety         'C6 I6'
_chemical_formula_sum            'C6 I6'
_chemical_formula_weight         833.46
_chemical_name_common            Hexaiodobenzene
_chemical_name_systematic        Hexaiodobenzene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.235(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8100(12)
_cell_length_b                   4.2247(6)
_cell_length_c                   16.191(2)
_cell_measurement_reflns_used    3336
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.32
_cell_volume                     601.66(14)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3375
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.440
_exptl_absorpt_correction_T_max  0.134
_exptl_absorpt_correction_T_min  0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.265
_refine_ls_extinction_coef       0.00171(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.023P)²+1.6335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                1148
_reflns_number_total             1163
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi2147.cif
_cod_data_source_block           I
_cod_original_cell_volume        601.67(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212043
_cod_database_fobs_code          2212043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
I I1 1.07710(3) 0.10151(8) 0.791666(17) 0.01159(12) Uani d 1
I I2 0.72574(3) 0.33793(8) 0.860987(18) 0.01262(12) Uani d 1
I I3 0.65380(3) 0.26673(8) 1.071180(17) 0.01245(12) Uani d 1
C C2 0.8914(5) 0.1404(11) 0.9454(3) 0.0095(9) Uani d 1
C C3 0.8622(5) 0.1050(11) 1.0291(3) 0.0090(9) Uani d 1
C C1 1.0280(5) 0.0364(12) 0.9162(3) 0.0103(9) Uani d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 0.01087(18) 0.0157(2) 0.00845(18) 0.00001(12) 0.00271(12) 0.00084(11)
I2 0.01108(18) 0.0162(2) 0.01062(18) 0.00383(12) 0.00110(12) 0.00204(12)
I3 0.00953(18) 0.0173(2) 0.01070(18) 0.00312(11) 0.00235(13) -0.00121(12)
C2 0.010(2) 0.009(2) 0.010(2) 0.0007(18) -0.0009(17) 0.0015(18)
C3 0.007(2) 0.007(2) 0.012(2) 0.0006(18) 0.0024(17) -0.0023(18)
C1 0.011(2) 0.011(2) 0.009(2) -0.0030(19) 0.0018(17) -0.0004(18)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C1 C2 C3 . . 120.3(4)
C1 C2 I2 . . 119.0(3)
C3 C2 I2 . . 120.6(3)
C2 C3 C1 . 3_757 119.8(4)
C2 C3 I3 . . 119.2(3)
C1 C3 I3 3_757 . 120.9(3)
C2 C1 C3 . 3_757 119.9(4)
C2 C1 I1 . . 120.9(3)
C3 C1 I1 3_757 . 119.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
I1 C1 . 2.104(5)
I2 C2 . 2.114(5)
I3 C3 . 2.108(5)
C2 C1 . 1.389(7)
C2 C3 . 1.401(7)
C3 C1 3_757 1.408(6)
C1 C3 3_757 1.408(6)
