#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007188.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_2007188
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          '[Cu I (C5 H12 N2 S1)3]'
_chemical_formula_sum            'C15 H36 Cu I N6 S3'
_chemical_formula_weight         587.14
_chemical_name_systematic
;
Tris(N,N'-diethylthiourea)copper(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                   12.6860(10)
_cell_length_b                   12.6860(10)
_cell_length_c                   9.314(2)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.46
_cell_measurement_theta_min      6.13
_cell_volume                     1298.1(3)
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3282
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   'empirical \y scans (Siemens, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.034(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.994
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1422
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_restrained_S_obs      1.056
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_obs          0.030
_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^)+(0.0497P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.081
_refine_ls_wR_factor_obs         0.077
_reflns_number_observed          1163
_reflns_number_total             1422
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    mu1356.cif
_[local]_cod_data_source_block   I
_cod_database_code               2007188
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
Cu 0.0576(3) 0.0576(3) 0.0492(4) 0.0288(2) 0.000 0.000
I 0.0892(3) 0.0892(3) 0.0429(2) 0.0446(2) 0.000 0.000
S 0.0483(4) 0.0506(5) 0.0534(4) 0.0221(4) -0.0024(4) -0.0074(4)
N1 0.072(2) 0.057(2) 0.078(3) 0.010(2) 0.018(2) -0.003(2)
N2 0.098(3) 0.053(2) 0.069(2) 0.028(2) 0.034(2) 0.008(2)
C1 0.054(2) 0.049(2) 0.051(2) 0.025(2) 0.000(2) 0.003(2)
C2 0.142(7) 0.055(3) 0.140(8) -0.009(4) 0.042(6) -0.013(4)
C3 0.266(18) 0.124(8) 0.242(19) 0.127(11) -0.015(15) -0.033(11)
C4 0.149(6) 0.081(3) 0.094(4) 0.053(4) 0.067(4) 0.012(3)
C5 0.184(10) 0.113(6) 0.144(9) 0.082(7) 0.085(8) 0.012(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_type_symbol
Cu 0.3333 0.6667 0.38141(9) 0.0548(2) Uani d S 1 Cu
I 0.3333 0.6667 0.09628(2) 0.0738(2) Uani d S 1 I
S 0.18385(8) 0.46675(8) 0.44064(13) 0.0519(2) Uani d . 1 S
N1 -0.0001(5) 0.3622(4) 0.6268(6) 0.0791(13) Uani d . 1 N
H1N1 -0.0371(5) 0.3655(4) 0.7026(6) 0.095 Uiso calc R 1 H
N2 0.1187(4) 0.5636(4) 0.6474(5) 0.0774(12) Uani d . 1 N
H2N2 0.1811(4) 0.6297(4) 0.6184(5) 0.093 Uiso calc R 1 H
C1 0.0959(4) 0.4648(4) 0.5817(4) 0.0521(8) Uani d . 1 C
C2 -0.0467(11) 0.2446(6) 0.5562(12) 0.138(4) Uani d . 1 C
H2A -0.1310(11) 0.2151(6) 0.5310(12) 0.165 Uiso calc R 1 H
H2B -0.0021(11) 0.2575(6) 0.4673(12) 0.165 Uiso calc R 1 H
C3 -0.0416(18) 0.1581(12) 0.6280(17) 0.198(7) Uani d . 1 C
H3A -0.0748(18) 0.0857(12) 0.5704(17) 0.296 Uiso calc R 1 H
H3B -0.0878(18) 0.1414(12) 0.7149(17) 0.296 Uiso calc R 1 H
H3C 0.0416(18) 0.1840(12) 0.6510(17) 0.296 Uiso calc R 1 H
C4 0.0492(8) 0.5748(6) 0.7665(9) 0.110(2) Uani d . 1 C
H4A -0.0368(8) 0.5277(6) 0.7433(9) 0.132 Uiso calc R 1 H
H4B 0.0627(8) 0.5390(6) 0.8516(9) 0.132 Uiso calc R 1 H
C5 0.0772(13) 0.6923(9) 0.7987(14) 0.143(4) Uani d . 1 C
H5A 0.0277(13) 0.6909(9) 0.8775(14) 0.215 Uiso calc R 1 H
H5B 0.0619(13) 0.7281(9) 0.7164(14) 0.215 Uiso calc R 1 H
H5C 0.1616(13) 0.7395(9) 0.8248(14) 0.215 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'
Cu Cu 0.3201 1.2651 '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 Cu S 3_565 . 114.67(3)
S Cu S 3_565 2_665 114.67(3)
S Cu S . 2_665 114.67(3)
S Cu I 3_565 . 103.58(4)
S Cu I . . 103.58(4)
S Cu I 2_665 . 103.58(4)
C1 S Cu . . 111.30(14)
C1 N1 C2 . . 124.3(6)
C1 N2 C4 . . 126.8(5)
N2 C1 N1 . . 116.8(4)
N2 C1 S . . 121.4(3)
N1 C1 S . . 121.8(4)
C3 C2 N1 . . 117.5(11)
C5 C4 N2 . . 115.2(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu S 3_565 2.3502(10)
Cu S . 2.3502(10)
Cu S 2_665 2.3502(10)
Cu I . 2.6557(11)
S C1 . 1.716(4)
N1 C1 . 1.330(6)
N1 C2 . 1.459(9)
N2 C1 . 1.291(6)
N2 C4 . 1.467(7)
C2 C3 . 1.31(2)
C4 C5 . 1.381(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 Cu S C1 3_565 -26.6(2)
S Cu S C1 2_665 109.18(15)
I Cu S C1 . -138.7(2)
C4 N2 C1 N1 . -0.4(10)
C4 N2 C1 S . 178.4(6)
C2 N1 C1 N2 . 173.4(9)
C2 N1 C1 S . -5.4(10)
Cu S C1 N2 . -3.7(5)
Cu S C1 N1 . 175.0(4)
C1 N1 C2 C3 . 115.5(13)
C1 N2 C4 C5 . -167.5(10)