#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006306.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_2006306
loop_
_publ_author_name
'Jones, Peter G.'
'Bubenitschek, Peter'
'Höpfner, Thomas'
'Hopf, Henning'
_publ_section_title
;
 3,4-Diiodo-2,5-dimethylhexa-2,4-diene
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              918
_journal_page_last               920
_journal_paper_doi               10.1107/S0108270197003594
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C8 H12 I2'
_chemical_formula_weight         361.98
_chemical_name_systematic
;
 3,4-Diido-2,5-dimethylhexa-2,4-diene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.614(4)
_cell_length_b                   6.607(2)
_cell_length_c                   12.921(4)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     1073.4(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       'ω/θ scans'
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2190
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.798
_exptl_absorpt_correction_T_max  0.235
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_type   '\DF (SHELXA; Sheldrick, unpublished)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.59
_refine_ls_extinction_coef       0.0039(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment    'H atoms: rigid methyls'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1241
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.098
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_obs          .0215
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0262P)²+2.2629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0552
_refine_ls_wR_factor_obs         .0540
_reflns_number_observed          1189
_reflns_number_total             1241
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1291.cif
_cod_data_source_block           kurt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0262P)^2^+2.2629P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0262P)^2^+2.2629P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006306
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
I .02959(14) .03159(15) .03158(16) -.00724(7) .00358(8) -.00472(7)
C1 .0383(16) .0374(17) .0206(13) .0046(12) .0049(11) -.0016(12)
C2 .0310(13) .0233(13) .0175(12) .0033(10) -.0005(10) .0027(10)
C3 .0250(12) .0208(12) .0194(12) .0011(10) .0000(10) .0016(10)
C4 .0405(16) .0275(15) .0292(16) -.0053(12) .0009(12) -.0097(12)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
I .345810(14) .30804(3) .267881(15) .03086(11) Uani d . 1 . I
C1 .3823(3) .6706(5) .4503(2) .0320(7) Uani d U 1 . C
H1A .3462 .8021 .4483 .038 Uiso calc R 1 . H
H1B .4183 .6490 .5195 .038 Uiso calc R 1 . H
H1C .3298 .5630 .4351 .038 Uiso calc R 1 . H
C2 .4626(2) .6669(4) .3708(2) .0241(5) Uani d U 1 . C
C3 .4619(2) .5406(4) .29015(19) .0218(5) Uani d U 1 . C
C4 .5494(3) .8231(5) .3889(3) .0325(7) Uani d U 1 . C
H4A .5832 .8086 .4595 .039 Uiso calc R 1 . H
H4B .5187 .9589 .3803 .039 Uiso calc R 1 . H
H4C .6027 .8033 .3387 .039 Uiso calc R 1 . H
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
_geom_angle_publ_flag
C3 C2 C1 . . 125.6(3) y
C3 C2 C4 . . 120.5(3) y
C1 C2 C4 . . 113.8(3) y
C2 C3 C3 . 2_655 126.0(2) y
C2 C3 I . . 121.3(2) y
C3 C3 I 2_655 . 112.74(15) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I C3 . 2.127(3) y
C1 C2 . 1.500(4) y
C2 C3 . 1.334(4) y
C2 C4 . 1.509(4) y
C3 C3 2_655 1.469(5) y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C2 C3 C3 . 2_655 177.7(3) y
C4 C2 C3 C3 . 2_655 -2.6(4) y
C1 C2 C3 I . . -3.4(4) y
C4 C2 C3 I . . 176.4(2) y
C2 C3 C3 C2 2_655 2_655 -78.8(5) y
I C3 C3 I 2_655 2_655 -76.8(3) y
