#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/14/2211489.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_2211489
loop_
_publ_author_name
'Novak, Igor'
'Li, DongBo'
_publ_section_title
;
 1,2,4,5-Tetraiodobenzene
;
_journal_coeditor_code           KP2054
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5736
_journal_page_last               o5737
_journal_paper_doi               10.1107/S1600536806048823
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C6 H2 I4'
_chemical_formula_moiety         'C6 H2 I4'
_chemical_formula_sum            'C6 H2 I4'
_chemical_formula_weight         581.68
_chemical_name_common            1,2,4,5-tetraiodobenzene
_chemical_name_systematic
;
1,2,4,5-tetraiodobenzene
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.203(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8144(8)
_cell_length_b                   7.4999(8)
_cell_length_c                   7.9125(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.06
_cell_volume                     1033.27(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction
'SHELXTL (Sheldrick, 1997b) and SAINT  (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8332
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    11.997
_exptl_absorpt_correction_T_max  0.3807
_exptl_absorpt_correction_T_min  0.1285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate, cut'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.474
_refine_diff_density_min         -1.837
_refine_ls_extinction_coef       0.0040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         3006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0526P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                2485
_reflns_number_total             3006
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kp2054.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1033.27(15)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               2211489
_cod_database_fobs_code          2211489
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_refinement_flags
_atom_site_occupancy
I I1 0.12124(3) 0.15513(7) 0.68451(7) 0.03190(10) Uani d . 1
I I2 0.18047(3) 0.62698(7) 0.73215(7) 0.03116(10) Uani d . 1
I I4 0.38087(3) 0.65031(6) 0.56686(7) 0.03375(10) Uani d . 1
I I6 0.67999(3) 0.88392(7) 0.42765(6) 0.02877(10) Uani d . 1
C C1 0.0505(4) 0.3659(5) 0.5740(5) 0.0230(8) Uani d . 1
C C2 0.0724(4) 0.5458(5) 0.5946(5) 0.0222(8) Uani d . 1
C C3 0.0216(4) 0.6777(5) 0.5214(5) 0.0235(8) Uani d . 1
H H3 0.0361 0.7981 0.5365 0.028 Uiso calc R 1
C C4 0.4505(4) 0.8634(5) 0.5255(5) 0.0223(8) Uani d . 1
C C5 0.5232(4) 0.8238(5) 0.4957(5) 0.0237(8) Uani d . 1
H H5 0.5390 0.7044 0.4927 0.028 Uiso calc R 1
C C6 0.5719(4) 0.9594(5) 0.4707(5) 0.0218(8) 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 0.0279(3) 0.0260(3) 0.0419(3) 0.00650(9) 0.0077(2) 0.00415(18)
I2 0.0202(3) 0.0346(3) 0.0365(3) -0.00720(9) 0.00099(9) -0.00335(18)
I4 0.0320(3) 0.0242(3) 0.0484(3) -0.0067(2) 0.0160(2) -0.00051(19)
I6 0.0200(3) 0.0334(3) 0.0345(3) 0.00754(9) 0.00949(8) 0.00348(18)
C1 0.022(3) 0.018(3) 0.031(3) 0.002(3) 0.011(3) -0.002(2)
C2 0.018(3) 0.029(3) 0.020(3) -0.007(3) 0.004(2) -0.003(2)
C3 0.020(3) 0.020(3) 0.034(4) -0.001(3) 0.012(3) -0.003(3)
C4 0.016(3) 0.024(3) 0.028(3) -0.002(3) 0.008(3) 0.002(2)
C5 0.025(4) 0.018(3) 0.028(3) 0.003(3) 0.003(3) 0.002(2)
C6 0.019(3) 0.024(3) 0.023(3) 0.005(3) 0.007(2) 0.001(2)
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'
H H 0.0000 0.0000 '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
C3 C1 C2 3_566 . 119.6(6)
C3 C1 I1 3_566 . 117.1(5)
C2 C1 I1 . . 123.3(5)
C3 C2 C1 . . 119.8(6)
C3 C2 I2 . . 117.3(5)
C1 C2 I2 . . 122.9(5)
C2 C3 C1 . 3_566 120.6(6)
C2 C3 H3 . . 119.7
C1 C3 H3 3_566 . 119.7
C6 C4 C5 3_676 . 119.2(6)
C6 C4 I4 3_676 . 123.0(5)
C5 C4 I4 . . 117.8(5)
C6 C5 C4 . . 120.1(6)
C6 C5 H5 . . 119.9
C4 C5 H5 . . 120.0
C5 C6 C4 . 3_676 120.7(6)
C5 C6 I6 . . 116.8(5)
C4 C6 I6 3_676 . 122.5(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
I1 C1 . 2.094(7)
I2 C2 . 2.092(6)
I4 C4 . 2.091(7)
I6 C6 . 2.102(7)
C1 C3 3_566 1.384(7)
C1 C2 . 1.404(7)
C2 C3 . 1.383(7)
C3 C1 3_566 1.384(7)
C3 H3 . 0.9400
C4 C6 3_676 1.390(7)
C4 C5 . 1.397(7)
C5 C6 . 1.378(7)
C5 H5 . 0.9400
C6 C4 3_676 1.390(7)
