Further structural motifs from the reactions of thioamides with diiodine and the interhalogens iodine monobromide and iodine monochloride: an FT-Raman and crystallographic study †
Boyle, Philip D.; Christie, Jill; Dyer, Thomas; Godfrey, Stephen M.; Howson, Ian R.; McArthur, Christina; Omar, Bashie; Pritchard, Robin G.; Williams, Gareth Rh.; Journal of the Chemical Society, Dalton Transactions  (2000) 3106–; doi:10.1039/b004182n

data_7009871
_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&#x200A;&#x2020;
;
_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
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0447P)^2^+2.5550P] where P=(Fo^2^+2Fc^2^)/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