#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007189.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_2007189
loop_
_publ_author_name
'Fun, H.-K.'
'Razak, I. A.'
'Pakawatchai, C.'
'Khaokong, C.'
'Chantrapromma, S.'
'Saithong, S.'
_publ_section_title
;
 Tris(<i>N</i>,<i>N</i>'-diethylthiourea-<i>S</i>)iodocopper(I) and
 Tris(<i>N</i>,<i>N</i>'-diethylthiourea-<i>S</i>)iodosilver(I)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              453
_journal_page_last               456
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ag I (C5 H12 N2 S1)3]'
_chemical_formula_sum            'C15 H36 Ag I N6 S3'
_chemical_formula_weight         631.45
_chemical_name_systematic
;
Tris(N,N'-diethylthiourea)silver(I) Iodide
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.7920(10)
_cell_length_b                   12.7920(10)
_cell_length_c                   9.3350(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.41
_cell_measurement_theta_min      5.55
_cell_volume                     1322.9(2)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.022
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3329
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   'empirical \y scans (Siemens, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_coef       0.0036(6)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.901
_refine_ls_goodness_of_fit_obs   1.038
_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1452
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.900
_refine_ls_restrained_S_obs      1.035
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0363P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.070
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          990
_reflns_number_total             1452
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    mu1356.cif
_[local]_cod_data_source_block   II
_cod_original_cell_volume        1323.09(14)
_cod_database_code               2007189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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
Ag 0.0706(3) 0.0706(3) 0.0591(4) 0.03528(13) 0.000 0.000
I 0.1058(4) 0.1058(4) 0.0511(3) 0.0529(2) 0.000 0.000
S 0.0536(6) 0.0572(6) 0.0589(5) 0.0250(5) -0.0016(5) -0.0066(5)
N1 0.085(3) 0.063(3) 0.102(4) 0.008(2) 0.035(4) -0.004(3)
N2 0.094(3) 0.055(2) 0.068(2) 0.026(2) 0.031(2) 0.003(2)
C1 0.055(2) 0.053(2) 0.051(2) 0.027(2) -0.002(2) 0.001(2)
C2A 0.137(14) 0.068(4) 0.184(16) -0.012(7) 0.070(12) -0.033(7)
C3A 0.227(16) 0.101(7) 0.241(19) 0.095(9) -0.024(14) -0.025(10)
C2B 0.137(14) 0.068(4) 0.184(16) -0.012(7) 0.070(12) -0.033(7)
C3B 0.227(16) 0.101(7) 0.241(19) 0.095(9) -0.024(14) -0.025(10)
C4 0.138(5) 0.073(4) 0.087(4) 0.045(4) 0.049(4) 0.001(3)
C5 0.180(10) 0.119(7) 0.137(8) 0.092(7) 0.087(8) 0.028(6)
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
Ag 0.6667 0.3333 0.6142(4) 0.0668(2) Uani d S 1 . Ag
I 0.6667 0.3333 0.9113(4) 0.0876(3) Uani d S 1 . I
S 0.82129(9) 0.55028(10) 0.5313(4) 0.0577(3) Uani d . 1 . S
N1 1.0020(5) 0.6480(4) 0.3424(8) 0.096(2) Uani d D 1 . N
H1N1 1.0339(5) 0.6433(4) 0.2633(8) 0.115 Uiso calc R 1 1 H
N2 0.8879(4) 0.4461(4) 0.3351(6) 0.0771(12) Uani d . 1 . N
H1N2 0.8284(4) 0.3808(4) 0.3687(6) 0.092 Uiso calc R 1 . H
C1 0.9083(4) 0.5472(4) 0.3939(6) 0.0533(9) Uani d . 1 . C
C2A 1.0535(14) 0.7658(11) 0.413(3) 0.158(7) Uani d PD 0.80 1 C
H2AA 1.0193(14) 0.7542(11) 0.508(3) 0.189 Uiso calc PR 0.80 1 H
H2AB 1.1397(14) 0.7982(11) 0.423(3) 0.189 Uiso calc PR 0.80 1 H
C3A 1.0362(16) 0.8449(12) 0.347(2) 0.184(7) Uani d PD 0.80 1 C
H3AA 1.0762(16) 0.9201(12) 0.398(2) 0.276 Uiso calc PR 0.80 1 H
H3AB 0.9512(16) 0.8168(12) 0.342(2) 0.276 Uiso calc PR 0.80 1 H
H3AC 1.0683(16) 0.8563(12) 0.251(2) 0.276 Uiso calc PR 0.80 1 H
C2B 1.013(7) 0.764(4) 0.382(12) 0.158(7) Uani d PD 0.20 2 C
H2BA 1.015(7) 0.807(4) 0.295(12) 0.189 Uiso calc PR 0.20 2 H
H2BB 0.942(7) 0.749(4) 0.436(12) 0.189 Uiso calc PR 0.20 2 H
C3B 1.108(6) 0.832(5) 0.457(7) 0.184(7) Uani d PD 0.20 2 C
H3BA 1.109(6) 0.906(5) 0.481(7) 0.276 Uiso calc PR 0.20 2 H
H3BB 1.179(6) 0.851(5) 0.403(7) 0.276 Uiso calc PR 0.20 2 H
H3BC 1.107(6) 0.791(5) 0.544(7) 0.276 Uiso calc PR 0.20 2 H
C4 0.9565(7) 0.4329(6) 0.2174(8) 0.103(2) Uani d . 1 . C
H4A 0.9364(7) 0.4592(6) 0.1294(8) 0.124 Uiso calc R 1 . H
H4B 1.0418(7) 0.4864(6) 0.2353(8) 0.124 Uiso calc R 1 . H
C5 0.9370(9) 0.3179(8) 0.1972(14) 0.138(4) Uani d . 1 . C
H5A 0.9854(9) 0.3178(8) 0.1187(14) 0.207 Uiso calc R 1 . H
H5B 0.8532(9) 0.2643(8) 0.1762(14) 0.207 Uiso calc R 1 . H
H5C 0.9586(9) 0.2914(8) 0.2827(14) 0.207 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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
S Ag S 3_665 . 111.50(3)
S Ag S 3_665 2_655 111.50(3)
S Ag S . 2_655 111.50(3)
S Ag I 3_665 . 107.35(3)
S Ag I . . 107.35(3)
S Ag I 2_655 . 107.35(3)
C1 S Ag . . 110.9(2)
C1 N1 C2A . . 123.9(10)
C1 N1 C2B . . 118.(4)
C1 N2 C4 . . 126.4(4)
N2 C1 N1 . . 116.3(4)
N2 C1 S . . 121.8(3)
N1 C1 S . . 121.9(4)
C3A C2A N1 . . 115.2(16)
C3B C2B N1 . . 114.(4)
C5 C4 N2 . . 115.2(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag S 3_665 2.5930(11)
Ag S . 2.5930(11)
Ag S 2_655 2.5930(11)
Ag I . 2.7735(8)
S C1 . 1.711(4)
N1 C1 . 1.335(6)
N1 C2A . 1.464(9)
N1 C2B . 1.464(9)
N2 C1 . 1.306(6)
N2 C4 . 1.468(7)
C2A C3A . 1.30(2)
C2B C3B . 1.30(2)
C4 C5 . 1.377(10)
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
S Ag S C1 3_665 18.8(2)
S Ag S C1 2_655 -106.5(2)
I Ag S C1 . 136.2(2)
C4 N2 C1 N1 . -1.0(9)
C4 N2 C1 S . -179.9(5)
C2A N1 C1 N2 . -167.0(10)
C2B N1 C1 N2 . 167.(4)
C2A N1 C1 S . 11.9(12)
C2B N1 C1 S . -14.(4)
Ag S C1 N2 . 5.5(5)
Ag S C1 N1 . -173.4(4)
C1 N1 C2A C3A . -110.7(18)
C2B N1 C2A C3A . -28.(13)
C1 N1 C2B C3B . 116.(8)
C2A N1 C2B C3B . 5.(6)
C1 N2 C4 C5 . 165.0(8)