#------------------------------------------------------------------------------
#$Date: 2017-10-13 13:42:48 +0200 (vie 13 de oct de 2017) $
#$Revision: 201982 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/78/4317887.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_4317887
loop_
_publ_author_name
'Nicholas J. Hill'
'William Levason'
'Gillian Reid'
_publ_contact_author_address
;
    Department of Chemistry
    University of Southampton
    Highfield
    Southampton SO17 1BJ
    UK.
;
_publ_contact_author_email       ' gr@soton.ac.uk '
_publ_contact_author_fax         ' 023 8059 3781 '
_publ_contact_author_name        ' Dr G. Reid'
_publ_contact_author_phone       ' 023 8059 3609 '
_publ_section_title
;
 Arsenic(III) Halide Complexes with Acyclic and Macrocyclic Thio- and
 Selenoether Coligands: Synthesis and Structural Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2070
_journal_page_last               2076
_journal_paper_doi               10.1021/ic011139t
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C4 H10 As I3 S2 '
_chemical_formula_structural     '[AsI3{MeS(CH2)2SMe}]'
_chemical_formula_sum            'C4 H10 As I3 S2'
_chemical_formula_weight         577.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.8633(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.15280(10)
_cell_length_b                   11.5622(2)
_cell_length_c                   12.0939(2)
_cell_measurement_reflns_used    -
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      -
_cell_measurement_theta_min      -
_cell_volume                     1276.95(3)
_computing_cell_refinement       'Nonius Kappa CCD Diffractometer Control'
_computing_data_collection       'Nonius Kappa CCD Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      120.0(1)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.06311
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10024
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.193
_exptl_absorpt_correction_T_max  0.331
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.006
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             1032.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.93
_refine_diff_density_min         -2.10
_refine_ls_abs_structure_details -
_refine_ls_abs_structure_Flack   -
_refine_ls_extinction_coef       -
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.827
_refine_ls_goodness_of_fit_ref   1.830
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0610
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                2560
_reflns_number_total             3035
_reflns_threshold_expression     I>2.00σ(I)
_cod_data_source_file            ic011139t_1.cif
_cod_data_source_block           '_01njh036.inf'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C4 H10 As I3 S2 '
_cod_database_code               4317887
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+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_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
I(1) 0.68035(4) 0.76351(4) 0.36340(4) 0.01861(12) 1.000 . Uani d ?
I(2) 0.33075(4) 0.66828(4) 0.17313(3) 0.01642(12) 1.000 . Uani d ?
I(3) 0.53904(5) 0.41862(4) 0.34964(3) 0.01994(12) 1.000 . Uani d ?
As(1) 0.42992(6) 0.63938(6) 0.37961(5) 0.0112(2) 1.000 . Uani d ?
S(1) 0.2910(2) 0.8404(1) 0.41482(13) 0.0161(4) 1.000 . Uani d ?
S(2) 0.1589(2) 0.5516(1) 0.43188(12) 0.0142(4) 1.000 . Uani d ?
C(1) 0.3492(8) 0.8851(6) 0.5549(5) 0.024(2) 1.000 . Uani d ?
C(2) 0.1043(7) 0.7917(6) 0.4304(5) 0.018(2) 1.000 . Uani d ?
C(3) 0.0901(7) 0.6801(6) 0.4955(5) 0.017(2) 1.000 . Uani d ?
C(4) 0.0275(7) 0.5351(7) 0.3147(5) 0.021(2) 1.000 . Uani d ?
H(1) 0.2964(3) 0.8426(4) 0.6063(2) 0.029 1.000 . Uiso d ?
H(2) 0.4510(2) 0.8707(4) 0.5685(2) 0.029 1.000 . Uiso d ?
H(3) 0.3306(2) 0.9653(4) 0.5632(2) 0.029 1.000 . Uiso d ?
H(4) 0.0545(2) 0.8510(4) 0.4673(2) 0.021 1.000 . Uiso d ?
H(5) 0.0583(3) 0.7803(4) 0.3585(2) 0.021 1.000 . Uiso d ?
H(6) -0.0107(2) 0.6683(4) 0.5059(2) 0.020 1.000 . Uiso d ?
H(7) 0.1423(2) 0.6897(4) 0.5655(2) 0.020 1.000 . Uiso d ?
H(8) -0.0675(2) 0.5246(4) 0.3404(2) 0.025 1.000 . Uiso d ?
H(9) 0.0282 0.6025 0.2697 0.025 1.000 . Uiso c ?
H(10) 0.0526 0.4697 0.2725 0.025 1.000 . Uiso c ?
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(1) 0.0107(2) 0.0214(3) 0.0236(2) -0.0036(2) 0.0004(2) 0.0007(2)
I(2) 0.0146(2) 0.0240(3) 0.0106(2) -0.0028(2) 0.0002(2) 0.0038(2)
I(3) 0.0237(3) 0.0191(3) 0.0162(2) 0.0076(2) -0.0052(2) -0.0058(2)
As(1) 0.0091(3) 0.0133(3) 0.0112(3) 0.0002(3) 0.0006(2) 0.0001(2)
S(1) 0.0164(8) 0.0125(8) 0.0198(8) 0.0006(6) 0.0030(6) 0.0017(6)
S(2) 0.0122(8) 0.0158(8) 0.0148(7) -0.0011(6) 0.0033(6) 0.0009(6)
C(1) 0.042(5) 0.020(4) 0.010(3) 0.001(3) -0.004(3) -0.006(3)
C(2) 0.012(3) 0.021(4) 0.020(3) 0.001(3) -0.000(2) -0.000(3)
C(3) 0.020(3) 0.016(3) 0.016(3) 0.006(3) 0.010(3) 0.005(3)
C(4) 0.013(3) 0.045(5) 0.004(3) -0.012(3) -0.002(2) -0.003(3)
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 16 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 40 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
S 0 8 0.110 0.124
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
As 0 4 -0.030 2.007
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
I 0 12 -0.726 1.812
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
AS1 I3 AS1' 93.69(3) . . . ?
I1 AS1 I2 95.93(3) . . . ?
I1 AS1 I3 99.40(3) . . . ?
I1 AS1 I3' 99.22(3) . . . ?
I1 AS1 S1 88.00(5) . . . ?
I1 AS1 S2 166.69(6) . . . ?
I2 AS1 I3 95.59(3) . . . ?
I2 AS1 I3' 164.21(4) . . . ?
I2 AS1 S1 84.48(5) . . . ?
I2 AS1 S2 90.35(5) . . . ?
I3 AS1 I3' 86.31(3) . . . ?
I3 AS1 S1 172.54(6) . . . ?
I3 AS1 S2 91.62(5) . . . ?
I3' AS1 S1 91.61(5) 3_666 3_666 3_666 ?
I3' AS1 S2 73.91(5) 3_666 3_666 3_666 ?
S1 AS1 S2 80.91(7) . . . ?
AS1 S1 C1 106.3(3) . . . ?
AS1 S1 C2 101.9(3) . . . ?
C1 S1 C2 102.1(4) . . . ?
AS1 S2 C3 97.9(3) . . . ?
AS1 S2 C4 114.6(3) . . . ?
C3 S2 C4 100.9(4) . . . ?
S1 C1 H1 109.5(7) . . . no
S1 C1 H2 109.5(7) . . . no
S1 C1 H3 109.5(7) . . . no
H1 C1 H2 109.5(10) . . . no
H1 C1 H3 109.5(9) . . . no
H2 C1 H3 109.5(10) . . . no
S1 C2 C3 115.4(6) . . . ?
S1 C2 H4 108.0(7) . . . no
S1 C2 H5 108.0(7) . . . no
C3 C2 H4 108.0(8) . . . no
C3 C2 H5 108.0(8) . . . no
H4 C2 H5 109.5(8) . . . no
S2 C3 C2 115.7(6) . . . ?
S2 C3 H6 107.9(6) . . . no
S2 C3 H7 107.9(7) . . . no
C2 C3 H6 107.9(8) . . . no
C2 C3 H7 107.9(7) . . . no
H6 C3 H7 109.5(8) . . . no
S2 C4 H8 109.5(6) . . . no
S2 C4 H9 109.5 . . . no
S2 C4 H10 109.5 . . . no
H8 C4 H9 109.5 . . . no
H8 C4 H10 109.5 . . . no
H9 C4 H10 109.5 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 AS1 2.7227(10) . . ?
I2 AS1 2.6202(9) . . ?
I3 AS1 2.7736(10) . . ?
I3' AS1 3.3357(9) . . ?
AS1 S1 2.697(2) . . ?
AS1 S2 2.792(2) . . ?
S1 C1 1.817(9) . . ?
S1 C2 1.822(9) . . ?
S2 C3 1.806(9) . . ?
S2 C4 1.805(8) . . ?
C1 H1 0.95 . . no
C1 H2 0.95 . . no
C1 H3 0.95 . . no
C2 C3 1.521(12) . . ?
C2 H4 0.95 . . no
C2 H5 0.95 . . no
C3 H6 0.95 . . no
C3 H7 0.95 . . no
C4 H8 0.95 . . no
C4 H9 0.95 . . no
C4 H10 0.95 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S2 H7 3.0012 . 3_566 no
C1 H10 2.9800 . 4_565 no
C1 C4 3.563(12) . 4_565 no
C3 C4 3.599(12) . 3_566 no
H3 H10 2.5078 . 4_565 no
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
I1 AS1 I3 AS1 . . . . 98.75(3) no
I1 AS1 I3 AS1 . . . . -98.94(3) no
I1 AS1 S1 C1 . . . . -73.8(4) no
I1 AS1 S1 C2 . . . . 179.7(3) no
I1 AS1 S2 C3 . . . . 17.2(4) no
I1 AS1 S2 C4 . . . . 123.0(4) no
I2 AS1 I3 AS1 . . . . -164.27(4) no
I2 AS1 I3 AS1 . . . . 97.5(1) no
I2 AS1 S1 C1 . . . . -169.9(4) no
I2 AS1 S1 C2 . . . . 83.6(3) no
I2 AS1 S2 C3 . . . . -101.2(3) no
I2 AS1 S2 C4 . . . . 4.6(4) no
I3 AS1 I3 AS1 . . . . 0.0000 no
I3 AS1 S1 C1 . . . . 99.1(5) no
I3 AS1 S1 C2 . . . . -7.4(5) no
I3 AS1 S2 C3 . . . . 163.2(3) no
I3 AS1 S2 C4 . . . . -91.0(4) no
I3 AS1 I3 AS1 . . . . 0.00000(10) no
I3 AS1 S1 C1 . . . . -25.4(4) no
I3 AS1 S1 C2 . . . . 81.1(3) no
I3 AS1 S2 C3 . . . . -77.5(3) no
I3 AS1 S2 C4 . . . . 176.7(4) no
AS1 I3 AS1 I3 . . . . 0.0000 no
AS1 I3 AS1 S1 . . . . -172.82(6) no
AS1 I3 AS1 S2 . . . . -92.76(5) no
AS1 I3 AS1 I3 . . . . 0.00000(10) no
AS1 I3 AS1 S1 . . . . 74.0(4) no
AS1 I3 AS1 S2 . . . . 73.76(5) no
AS1 S1 C2 C3 . . . . 39.7(7) no
AS1 S2 C3 C2 . . . . 48.4(6) no
S1 AS1 S2 C3 . . . . -16.8(3) no
S1 AS1 S2 C4 . . . . 89.0(4) no
S1 C2 C3 S2 . . . . -66.0(8) no
S2 AS1 S1 C1 . . . . 98.8(4) no
S2 AS1 S1 C2 . . . . -7.7(3) no
C1 S1 C2 C3 . . . . -70.1(7) no
C2 C3 S2 C4 . . . . -68.6(7) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661052
