#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/19/2001900.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_2001900
loop_
_publ_author_name
'Tattershall, B. W.'
'Kendall, N. L.'
'McCamley, A.'
'Clegg, W.'
_publ_section_title
;
 Redetermination of the structure of α-tetraphosphorus trisulfide
 diiodide at 180 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              571
_journal_page_last               573
_journal_paper_doi               10.1107/S0108270192011466
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'I2 P4 S3'
_chemical_formula_weight         473.86
_chemical_name_systematic
;
2,5-diiodo-1,2,4,5-tetraphospha-3,6,7-trithiabicyclo[2.2.1]heptane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.43(6)
_cell_angle_beta                 90.31(6)
_cell_angle_gamma                90.90(6)
_cell_formula_units_Z            4
_cell_length_a                   7.268(4)
_cell_length_b                   7.342(4)
_cell_length_c                   19.553(11)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    180.0(5)
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      11.46
_cell_volume                     1040.1(10)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-92 '
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      180.0(5)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method
'ω/θ scans, on-line profile fitting  (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3646
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    7.190
_exptl_absorpt_correction_T_max  0.048
_exptl_absorpt_correction_T_min  0.012
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.026
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.58
_refine_diff_density_min         -1.41
_refine_ls_extinction_coef       0.0116(6)
_refine_ls_extinction_method     'SHELXL92 (Sheldrick, 1992)'
_refine_ls_goodness_of_fit_all   1.238
_refine_ls_goodness_of_fit_obs   1.238
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_restrained_S_obs      1.238
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_obs          0.0403
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;  calc w = 1/[\s^2^(F~o~^2^)+(0.0553P)^2^+4.9236P]
     where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1114
_refine_ls_wR_factor_obs         0.1112
_reflns_number_observed          3523
_reflns_number_total             3646
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            mu1018.cif
_cod_data_source_block           bwt3
_cod_original_formula_sum        'P4 S3 I2'
_cod_database_code               2001900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
I11 0.60757(7) 0.95391(7) 0.59843(2) 0.0355(3) Uani d . 1 . I
I12 -0.10433(7) 0.28859(8) 0.70853(3) 0.0416(3) Uani d . 1 . I
P11 0.3948(3) 0.7214(3) 0.54224(9) 0.0300(9) Uani d . 1 . P
P12 -0.0356(3) 0.4498(3) 0.60488(10) 0.0336(9) Uani d . 1 . P
P13 0.4298(3) 0.5181(3) 0.61856(10) 0.0326(9) Uani d . 1 . P
P14 0.0487(3) 0.7136(3) 0.65868(10) 0.0328(9) Uani d . 1 . P
S11 0.1336(2) 0.8301(3) 0.56735(10) 0.0339(9) Uani d . 1 . S
S12 0.2200(3) 0.3403(3) 0.57317(11) 0.0396(10) Uani d . 1 . S
S13 0.2974(3) 0.6468(3) 0.70389(9) 0.0341(10) Uani d . 1 . S
I21 0.92987(7) 0.42035(6) 0.09946(2) 0.0345(3) Uani d . 1 . I
I22 0.24888(7) 1.15486(7) 0.20126(2) 0.0348(3) Uani d . 1 . I
P21 0.7128(3) 0.6192(3) 0.04305(10) 0.0304(9) Uani d . 1 . P
P22 0.4409(3) 1.0597(3) 0.10047(9) 0.0313(9) Uani d . 1 . P
P23 0.4903(3) 0.6036(3) 0.11877(11) 0.0341(9) Uani d . 1 . P
P24 0.6897(3) 0.9926(3) 0.15833(10) 0.0309(9) Uani d . 1 . P
S21 0.8262(2) 0.8836(2) 0.06822(10) 0.0329(9) Uani d . 1 . S
S22 0.3291(3) 0.7979(3) 0.07082(11) 0.0380(9) Uani d . 1 . S
S23 0.6025(3) 0.7582(3) 0.20408(9) 0.0353(10) Uani d . 1 . S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'IntTabC Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'IntTabC Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'IntTabC 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
S11 P11 P13 . . 102.49(11) yes
S11 P11 I11 . . 102.43(11) yes
P13 P11 I11 . . 96.00(10) yes
S12 P12 P14 . . 102.00(12) yes
S12 P12 I12 . . 102.80(11) yes
P14 P12 I12 . . 96.84(10) yes
S13 P13 S12 . . 102.91(12) yes
S13 P13 P11 . . 101.15(12) yes
S12 P13 P11 . . 93.25(12) yes
S13 P14 S11 . . 103.17(12) yes
S13 P14 P12 . . 101.65(12) yes
S11 P14 P12 . . 94.03(12) yes
P11 S11 P14 . . 106.64(12) yes
P12 S12 P13 . . 107.14(12) yes
P14 S13 P13 . . 100.19(12) yes
S21 P21 P23 . . 102.30(11) yes
S21 P21 I21 . . 102.53(11) yes
P23 P21 I21 . . 96.42(10) yes
S22 P22 P24 . . 102.02(12) yes
S22 P22 I22 . . 101.61(11) yes
P24 P22 I22 . . 96.97(10) yes
S23 P23 S22 . . 102.72(12) yes
S23 P23 P21 . . 101.78(12) yes
S22 P23 P21 . . 92.53(12) yes
S23 P24 S21 . . 102.94(12) yes
S23 P24 P22 . . 101.72(12) yes
S21 P24 P22 . . 92.91(11) yes
P21 S21 P24 . . 107.00(12) yes
P22 S22 P23 . . 107.42(12) yes
P24 S23 P23 . . 100.51(12) yes
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
I11 P11 . 2.474(3) yes
I12 P12 . 2.474(3) yes
P11 S11 . 2.117(3) yes
P11 P13 . 2.207(3) yes
P12 S12 . 2.113(3) yes
P12 P14 . 2.208(4) yes
P13 S13 . 2.099(3) yes
P13 S12 . 2.135(3) yes
P14 S13 . 2.090(3) yes
P14 S11 . 2.129(3) yes
I21 P21 . 2.478(3) yes
I22 P22 . 2.483(3) yes
P21 S21 . 2.119(3) yes
P21 P23 . 2.206(3) yes
P22 S22 . 2.113(3) yes
P22 P24 . 2.210(3) yes
P23 S23 . 2.098(4) yes
P23 S22 . 2.129(4) yes
P24 S23 . 2.091(3) yes
P24 S21 . 2.134(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10451799
