#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201846.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_7201846
loop_
_publ_author_name
'Peng, Rong'
'Deng, Shi-Ren'
'Li, Mian'
'Li, Dan'
'Li, Zao-Ying'
_publ_section_title
;
 Solvent-dependent copper(i) conformational supramolecular
 pseudo-polymorphs based on a flexible thioether ligand
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              590
_journal_paper_doi               10.1039/b717165j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C16 H14 Cu I N2 S3'
_chemical_formula_sum            'C16 H14 Cu I N2 S3'
_chemical_formula_weight         520.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.781(2)
_cell_angle_beta                 72.749(2)
_cell_angle_gamma                78.765(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3397(7)
_cell_length_b                   10.5367(9)
_cell_length_c                   11.5415(10)
_cell_measurement_reflns_used    1536
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.27
_cell_measurement_theta_min      2.57
_cell_volume                     914.16(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7854
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    3.224
_exptl_absorpt_correction_T_max  0.7601
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0564P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                2967
_reflns_number_total             4054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717165j.txt
_cod_data_source_block           0705cm
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201846
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.37425(5) 0.84865(4) 0.44614(4) 0.05568(17) Uani 1 1 d . . .
Cu1 Cu 0.50249(10) 0.92100(9) 0.63017(9) 0.0766(3) Uani 1 1 d . . .
S3 S 1.28937(18) 0.04905(15) 1.04925(14) 0.0520(4) Uani 1 1 d . . .
S1 S 1.0487(2) 0.37940(16) 0.67841(17) 0.0634(5) Uani 1 1 d . . .
S2 S 1.2352(3) 0.52508(18) 0.98954(17) 0.0684(5) Uani 1 1 d . . .
N2 N 0.7312(6) 0.0603(5) 1.2541(4) 0.0474(11) Uani 1 1 d . . .
C2 C 0.9600(7) 0.6574(6) 0.6410(5) 0.0447(13) Uani 1 1 d . . .
H2 H 1.0729 0.6685 0.6265 0.054 Uiso 1 1 calc R . .
C13 C 1.0220(7) -0.0228(5) 1.2431(5) 0.0460(14) Uani 1 1 d . . .
H13 H 1.1015 -0.0795 1.2832 0.055 Uiso 1 1 calc R . .
N1 N 0.6770(6) 0.7604(5) 0.6511(4) 0.0537(13) Uani 1 1 d . . .
C12 C 1.0723(6) 0.0588(5) 1.1211(5) 0.0392(12) Uani 1 1 d . . .
C16 C 0.7809(7) 0.1348(5) 1.1355(5) 0.0463(14) Uani 1 1 d . . .
H16 H 0.6981 0.1883 1.0970 0.056 Uiso 1 1 calc R . .
C1 C 0.8406(7) 0.7665(6) 0.6344(5) 0.0460(14) Uani 1 1 d . . .
H1 H 0.8758 0.8505 0.6171 0.055 Uiso 1 1 calc R . .
C10 C 1.2760(6) 0.3181(6) 0.9087(5) 0.0436(13) Uani 1 1 d . . .
C11 C 1.3048(7) 0.1759(6) 0.8992(5) 0.0496(15) Uani 1 1 d . . .
H11A H 1.4161 0.1614 0.8446 0.060 Uiso 1 1 calc R . .
H11B H 1.2226 0.1644 0.8600 0.060 Uiso 1 1 calc R . .
C17 C 0.9456(7) 0.1378(5) 1.0667(5) 0.0447(13) Uani 1 1 d . . .
H17 H 0.9724 0.1922 0.9843 0.054 Uiso 1 1 calc R . .
C7 C 1.2501(6) 0.4319(6) 0.8065(5) 0.0441(13) Uani 1 1 d . . .
C6 C 1.2475(7) 0.4227(6) 0.6809(5) 0.0524(15) Uani 1 1 d . . .
H6A H 1.3376 0.3554 0.6560 0.063 Uiso 1 1 calc R . .
H6B H 1.2700 0.5083 0.6193 0.063 Uiso 1 1 calc R . .
C5 C 0.6351(8) 0.6367(7) 0.6765(7) 0.073(2) Uani 1 1 d . . .
H5 H 0.5224 0.6282 0.6869 0.088 Uiso 1 1 calc R . .
C3 C 0.9123(7) 0.5300(5) 0.6695(5) 0.0457(14) Uani 1 1 d . . .
C14 C 0.8537(8) -0.0185(6) 1.3034(6) 0.0541(16) Uani 1 1 d . . .
H14 H 0.8225 -0.0745 1.3846 0.065 Uiso 1 1 calc R . .
C8 C 1.2270(8) 0.5493(6) 0.8383(5) 0.0523(15) Uani 1 1 d . . .
H8 H 1.2088 0.6336 0.7835 0.063 Uiso 1 1 calc R . .
C4 C 0.7450(8) 0.5218(6) 0.6884(6) 0.0637(18) Uani 1 1 d . . .
H4 H 0.7060 0.4386 0.7092 0.076 Uiso 1 1 calc R . .
C9 C 1.2734(8) 0.3556(6) 1.0110(6) 0.0559(16) Uani 1 1 d . . .
H9 H 1.2907 0.2950 1.0857 0.067 Uiso 1 1 calc R . .
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'
Cu Cu 0.3201 1.2651 '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'
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_3
_geom_angle_publ_flag
Cu1 I1 Cu1 63.27(3) 2_676 . ?
N1 Cu1 N2 126.3(2) . 2_667 ?
N1 Cu1 I1 113.98(15) . 2_676 ?
N2 Cu1 I1 108.85(13) 2_667 2_676 ?
N1 Cu1 Cu1 117.11(15) . 2_676 ?
N2 Cu1 Cu1 109.64(15) 2_667 2_676 ?
I1 Cu1 Cu1 64.55(3) 2_676 2_676 ?
N1 Cu1 I1 95.46(15) . . ?
N2 Cu1 I1 92.86(15) 2_667 . ?
I1 Cu1 I1 116.73(3) 2_676 . ?
Cu1 Cu1 I1 52.18(3) 2_676 . ?
C12 S3 C11 103.6(3) . . ?
C3 S1 C6 104.8(3) . . ?
C9 S2 C8 90.9(3) . . ?
C14 N2 C16 115.6(5) . . ?
C14 N2 Cu1 118.3(4) . 2_667 ?
C16 N2 Cu1 125.4(4) . 2_667 ?
C1 C2 C3 119.7(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C14 C13 C12 118.9(5) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C1 N1 C5 114.7(5) . . ?
C1 N1 Cu1 124.6(4) . . ?
C5 N1 Cu1 120.5(4) . . ?
C17 C12 C13 117.0(5) . . ?
C17 C12 S3 126.2(4) . . ?
C13 C12 S3 116.8(4) . . ?
N2 C16 C17 124.3(5) . . ?
N2 C16 H16 117.8 . . ?
C17 C16 H16 117.8 . . ?
N1 C1 C2 124.2(6) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C9 C10 C7 111.5(5) . . ?
C9 C10 C11 125.7(5) . . ?
C7 C10 C11 122.8(5) . . ?
C10 C11 S3 114.2(4) . . ?
C10 C11 H11A 108.7 . . ?
S3 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
S3 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C16 C17 C12 119.3(5) . . ?
C16 C17 H17 120.4 . . ?
C12 C17 H17 120.4 . . ?
C8 C7 C10 111.7(5) . . ?
C8 C7 C6 124.3(5) . . ?
C10 C7 C6 124.0(5) . . ?
C7 C6 S1 113.4(4) . . ?
C7 C6 H6A 108.9 . . ?
S1 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
S1 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N1 C5 C4 125.0(6) . . ?
N1 C5 H5 117.5 . . ?
C4 C5 H5 117.5 . . ?
C4 C3 C2 116.8(5) . . ?
C4 C3 S1 117.2(5) . . ?
C2 C3 S1 125.9(5) . . ?
N2 C14 C13 124.7(5) . . ?
N2 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
C7 C8 S2 112.6(4) . . ?
C7 C8 H8 123.7 . . ?
S2 C8 H8 123.7 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C10 C9 S2 113.2(5) . . ?
C10 C9 H9 123.4 . . ?
S2 C9 H9 123.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6119(11) 2_676 ?
I1 Cu1 2.9855(11) . ?
Cu1 N1 2.008(5) . ?
Cu1 N2 2.023(4) 2_667 ?
Cu1 I1 2.6119(11) 2_676 ?
Cu1 Cu1 2.9531(19) 2_676 ?
S3 C12 1.751(5) . ?
S3 C11 1.813(5) . ?
S1 C3 1.757(6) . ?
S1 C6 1.814(6) . ?
S2 C9 1.703(6) . ?
S2 C8 1.703(6) . ?
N2 C14 1.332(7) . ?
N2 C16 1.334(7) . ?
N2 Cu1 2.023(4) 2_667 ?
C2 C1 1.365(7) . ?
C2 C3 1.387(8) . ?
C2 H2 0.9300 . ?
C13 C14 1.368(7) . ?
C13 C12 1.390(7) . ?
C13 H13 0.9300 . ?
N1 C1 1.332(7) . ?
N1 C5 1.336(8) . ?
C12 C17 1.388(7) . ?
C16 C17 1.369(7) . ?
C16 H16 0.9300 . ?
C1 H1 0.9300 . ?
C10 C9 1.350(8) . ?
C10 C7 1.429(7) . ?
C10 C11 1.504(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C17 H17 0.9300 . ?
C7 C8 1.361(8) . ?
C7 C6 1.490(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 C4 1.364(9) . ?
C5 H5 0.9300 . ?
C3 C4 1.363(8) . ?
C14 H14 0.9300 . ?
C8 H8 0.9300 . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 I1 Cu1 N1 -120.35(15) 2_676 . . . ?
Cu1 I1 Cu1 N2 112.79(14) 2_676 . . 2_667 ?
Cu1 I1 Cu1 I1 0.0 2_676 . . 2_676 ?
N2 Cu1 N1 C1 -136.8(4) 2_667 . . . ?
I1 Cu1 N1 C1 3.1(5) 2_676 . . . ?
Cu1 Cu1 N1 C1 75.6(5) 2_676 . . . ?
I1 Cu1 N1 C1 125.6(5) . . . . ?
N2 Cu1 N1 C5 47.3(6) 2_667 . . . ?
I1 Cu1 N1 C5 -172.8(5) 2_676 . . . ?
Cu1 Cu1 N1 C5 -100.3(5) 2_676 . . . ?
I1 Cu1 N1 C5 -50.3(5) . . . . ?
C14 C13 C12 C17 -1.7(8) . . . . ?
C14 C13 C12 S3 179.8(4) . . . . ?
C11 S3 C12 C17 5.5(6) . . . . ?
C11 S3 C12 C13 -176.2(4) . . . . ?
C14 N2 C16 C17 -2.5(8) . . . . ?
Cu1 N2 C16 C17 167.5(4) 2_667 . . . ?
C5 N1 C1 C2 0.5(9) . . . . ?
Cu1 N1 C1 C2 -175.7(4) . . . . ?
C3 C2 C1 N1 -1.5(9) . . . . ?
C9 C10 C11 S3 13.4(8) . . . . ?
C7 C10 C11 S3 -167.5(4) . . . . ?
C12 S3 C11 C10 73.2(5) . . . . ?
N2 C16 C17 C12 0.2(9) . . . . ?
C13 C12 C17 C16 1.9(8) . . . . ?
S3 C12 C17 C16 -179.8(4) . . . . ?
C9 C10 C7 C8 -0.8(7) . . . . ?
C11 C10 C7 C8 -180.0(5) . . . . ?
C9 C10 C7 C6 179.6(5) . . . . ?
C11 C10 C7 C6 0.4(8) . . . . ?
C8 C7 C6 S1 -100.1(6) . . . . ?
C10 C7 C6 S1 79.5(6) . . . . ?
C3 S1 C6 C7 78.6(5) . . . . ?
C1 N1 C5 C4 1.5(10) . . . . ?
Cu1 N1 C5 C4 177.8(6) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C1 C2 C3 S1 178.5(4) . . . . ?
C6 S1 C3 C4 -168.8(5) . . . . ?
C6 S1 C3 C2 13.3(6) . . . . ?
C16 N2 C14 C13 2.7(9) . . . . ?
Cu1 N2 C14 C13 -168.0(5) 2_667 . . . ?
C12 C13 C14 N2 -0.7(9) . . . . ?
C10 C7 C8 S2 -0.3(6) . . . . ?
C6 C7 C8 S2 179.4(4) . . . . ?
C9 S2 C8 C7 0.9(5) . . . . ?
C2 C3 C4 C5 1.2(10) . . . . ?
S1 C3 C4 C5 -176.9(5) . . . . ?
N1 C5 C4 C3 -2.3(12) . . . . ?
C7 C10 C9 S2 1.5(6) . . . . ?
C11 C10 C9 S2 -179.3(4) . . . . ?
C8 S2 C9 C10 -1.4(5) . . . . ?
