#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:40:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179802 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009871.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7009871
loop_
_publ_author_name
'Boyle, Philip D.'
'Christie, Jill'
'Dyer, Thomas'
'Godfrey, Stephen M.'
'Howson, Ian R.'
'McArthur, Christina'
'Omar, Bashie'
'Pritchard, Robin G.'
'Williams, Gareth Rh.'
_publ_section_title
;
 Further structural motifs from the reactions of thioamides with
 diiodine and the interhalogens iodine monobromide and iodine
 monochloride: an FT-Raman and crystallographic study †
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3106
_journal_paper_doi               10.1039/b004182n
_journal_year                    2000
_chemical_formula_sum            'C3 H12 I10 N6 S3'
_chemical_formula_weight         1497.37
_chemical_name_systematic
;
 
 ?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                70.95(1)
_cell_angle_beta                 85.29(1)
_cell_angle_gamma                74.08(2)
_cell_formula_units_Z            2
_cell_length_a                   8.840(1)
_cell_length_b                   11.215(2)
_cell_length_c                   15.454(2)
_cell_measurement_temperature    203(2)
_cell_volume                     1392.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5235
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    11.352
_exptl_absorpt_correction_T_max  0.6007
_exptl_absorpt_correction_T_min  0.1636
_exptl_crystal_density_diffrn    3.57
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.00003(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0447P)²+2.5550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                4035
_reflns_number_total             4888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004182n.txt
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+2.5550P] 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^)+(0.0447P)^2^+2.5550P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1392.8(3)
_cod_database_code               7009871
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
I1 I 0.94523(6) 0.33883(5) 0.46449(4) 0.0316(1) 1 d . .
I2 I 0.63852(6) 0.24600(5) 0.47007(4) 0.0312(1) 1 d . .
I3 I 0.75847(7) 0.41340(6) 0.63144(4) 0.0354(1) 1 d . .
I4 I 0.72590(7) 0.62207(6) 0.34822(4) 0.0343(1) 1 d . .
I5 I 0.53066(7) 0.85336(6) 0.24310(5) 0.0362(1) 1 d . .
I6 I 0.63020(7) 1.18034(6) 0.03242(4) 0.0336(1) 1 d . .
I7 I 0.30434(7) 1.14984(6) 0.10099(5) 0.0359(1) 1 d . .
I8 I 0.20841(8) 0.47563(6) 0.90409(5) 0.0424(1) 1 d . .
I9 I 0.13437(7) 0.74422(6) 0.78084(4) 0.0354(1) 1 d . .
I10 I 0.06133(8) 1.01723(6) 0.66434(5) 0.0428(1) 1 d . .
S1 S 0.3885(3) 0.1855(3) 0.4785(2) 0.0423(6) 1 d . .
S2 S 0.5815(3) 0.4663(3) 0.7509(2) 0.0470(7) 1 d . .
S3 S 0.8990(3) 1.2140(3) -0.0092(2) 0.0484(7) 1 d . .
N1 N 0.494(1) 0.1522(9) 0.3179(6) 0.051(2) 1 d . .
H1A H 0.4844 0.133 0.2689 0.062 1 calc R .
H1B H 0.5773 0.1758 0.3253 0.062 1 calc R .
N2 N 0.261(1) 0.1097(9) 0.3681(7) 0.056(3) 1 d . .
H2A H 0.2524 0.0907 0.3188 0.067 1 calc R .
H2B H 0.1878 0.1049 0.4093 0.067 1 calc R .
N3 N 0.609(1) 0.5509(9) 0.8811(7) 0.054(2) 1 d . .
H3A H 0.6534 0.5827 0.9138 0.065 1 calc R .
H3B H 0.5161 0.5396 0.8945 0.065 1 calc R .
N4 N 0.825(1) 0.537(1) 0.7922(8) 0.069(3) 1 d . .
H4A H 0.8686 0.5693 0.8252 0.083 1 calc R .
H4B H 0.8763 0.5171 0.7461 0.083 1 calc R .
N5 N 0.857(1) 1.1264(9) -0.1446(6) 0.046(2) 1 d . .
H5A H 0.8883 1.106 -0.194 0.056 1 calc R .
H5B H 0.7657 1.1197 -0.1216 0.056 1 calc R .
N6 N 1.086(1) 1.176(1) -0.1401(8) 0.067(3) 1 d . .
H6A H 1.1157 1.156 -0.1896 0.081 1 calc R .
H6B H 1.1481 1.2037 -0.1142 0.081 1 calc R .
C1 C 0.385(1) 0.1456(8) 0.3805(7) 0.031(2) 1 d . .
C2 C 0.684(1) 0.5201(9) 0.8119(7) 0.039(2) 1 d . .
C3 C 0.948(1) 1.1673(9) -0.1047(7) 0.038(2) 1 d . .
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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S1 I2 I1 176.08(7) . .
S3 I6 I7 173.69(7) . .
I8 I9 I10 177.43(3) . .
C1 S1 I2 104.1(3) . .
C2 S2 I3 105.7(4) . .
C3 S3 I6 105.2(3) . .
N1 C1 N2 119(1) . .
N1 C1 S1 124.6(7) . .
N2 C1 S1 116.2(8) . .
N3 C2 N4 119(1) . .
N3 C2 S2 114.8(8) . .
N4 C2 S2 125.6(9) . .
N6 C3 N5 119(1) . .
N6 C3 S3 116.7(9) . .
N5 C3 S3 124.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 I2 3.1457(9) .
I2 S1 2.466(2) .
I3 S2 2.437(3) .
I4 I5 2.756(1) .
I6 S3 2.507(3) .
I6 I7 3.0565(9) .
I8 I9 2.916(1) .
I9 I10 2.922(1) .
S1 C1 1.71(1) .
S2 C2 1.70(1) .
S3 C3 1.70(1) .
N1 C1 1.30(1) .
N2 C1 1.31(1) .
N3 C2 1.30(1) .
N4 C2 1.30(1) .
N5 C3 1.30(1) .
N6 C3 1.30(1) .
