#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/77/1517777.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_1517777
loop_
_publ_author_name
'Mehdi Amirnasr'
'Mahdieh Rasouli'
'Kurt Mereiter'
_publ_section_title
;
 Copper(I) complexes of new N2S2 donor Schiff-base ligands derived from
 1,2-bis-(2-amino-phenylsulfanyl)ethane
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              230
_journal_page_last               235
_journal_volume                  404
_journal_year                    2013
_chemical_formula_moiety         '2(C14 H12 Cu I N S), C H2 Cl2'
_chemical_formula_sum            'C29 H26 Cl2 Cu2 I2 N2 S2'
_chemical_formula_weight         918.42
_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
_cell_angle_alpha                97.545(2)
_cell_angle_beta                 99.046(2)
_cell_angle_gamma                95.542(2)
_cell_formula_units_Z            1
_cell_length_a                   8.7843(2)
_cell_length_b                   9.0024(2)
_cell_length_c                   10.0774(2)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.30
_cell_volume                     774.58(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30762
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    3.696
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0133P)²+0.4520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0355
_reflns_number_gt                4335
_reflns_number_total             4494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-404-230-235-2.cif
_cod_data_source_block           1567sad
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517777
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
Cu1 Cu 0.388366(19) 0.587412(17) 0.511117(16) 0.01449(4) Uani 1 1 d .
I1 I 0.332198(9) 0.329856(9) 0.346919(8) 0.01449(3) Uani 1 1 d .
S1 S 0.20966(4) 0.57680(3) 0.65915(3) 0.01310(6) Uani 1 1 d .
N1 N 0.30573(13) 0.78933(12) 0.46713(11) 0.0143(2) Uani 1 1 d .
C1 C 0.02706(15) 0.47265(14) 0.56664(13) 0.0141(2) Uani 1 1 d .
H1A H 0.0402 0.3643 0.5484 0.017 Uiso 1 1 calc R
H1B H -0.0539 0.4827 0.6243 0.017 Uiso 1 1 calc R
C2 C 0.17330(15) 0.76779(14) 0.66209(13) 0.0141(2) Uani 1 1 d .
C3 C 0.09543(17) 0.83078(15) 0.76195(14) 0.0177(3) Uani 1 1 d .
H3 H 0.0549 0.7691 0.8209 0.021 Uiso 1 1 calc R
C4 C 0.07673(18) 0.98316(16) 0.77572(15) 0.0210(3) Uani 1 1 d .
H4 H 0.0218 1.0255 0.8426 0.025 Uiso 1 1 calc R
C5 C 0.13892(18) 1.07308(16) 0.69112(15) 0.0220(3) Uani 1 1 d .
H5 H 0.1291 1.1780 0.7022 0.026 Uiso 1 1 calc R
C6 C 0.21525(18) 1.01162(15) 0.59057(14) 0.0194(3) Uani 1 1 d .
H6 H 0.2579 1.0749 0.5339 0.023 Uiso 1 1 calc R
C7 C 0.23010(15) 0.85700(14) 0.57175(13) 0.0143(2) Uani 1 1 d .
C8 C 0.30193(17) 0.85308(15) 0.35922(14) 0.0172(2) Uani 1 1 d .
H8 H 0.2440 0.9366 0.3540 0.021 Uiso 1 1 calc R
C9 C 0.37885(17) 0.80790(15) 0.24467(13) 0.0171(2) Uani 1 1 d .
C10 C 0.34354(18) 0.87732(17) 0.12888(15) 0.0217(3) Uani 1 1 d .
H10 H 0.2743 0.9521 0.1285 0.026 Uiso 1 1 calc R
C11 C 0.40937(19) 0.83729(18) 0.01460(15) 0.0250(3) Uani 1 1 d .
H11 H 0.3839 0.8837 -0.0641 0.030 Uiso 1 1 calc R
C12 C 0.51220(19) 0.72970(17) 0.01517(15) 0.0247(3) Uani 1 1 d .
H12 H 0.5563 0.7017 -0.0633 0.030 Uiso 1 1 calc R
C13 C 0.55072(19) 0.66276(17) 0.13099(15) 0.0225(3) Uani 1 1 d .
H13 H 0.6223 0.5901 0.1318 0.027 Uiso 1 1 calc R
C14 C 0.48491(17) 0.70180(15) 0.24509(14) 0.0182(3) Uani 1 1 d .
H14 H 0.5121 0.6562 0.3240 0.022 Uiso 1 1 calc R
C15 C 0.8873(4) 0.4767(3) 0.9679(3) 0.0249(6) Uani 0.50 1 d P
H15A H 0.8291 0.5012 0.8828 0.030 Uiso 0.50 1 calc PR
H15B H 0.8123 0.4239 1.0149 0.030 Uiso 0.50 1 calc PR
Cl1 Cl 0.97463(6) 0.64344(5) 1.07140(5) 0.04077(11) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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
N1 Cu1 S1 86.80(3) . .
N1 Cu1 I1 125.14(3) . .
S1 Cu1 I1 106.018(10) . .
N1 Cu1 I1 104.79(3) . 2_666
S1 Cu1 I1 109.114(10) . 2_666
I1 Cu1 I1 119.355(6) . 2_666
N1 Cu1 Cu1 145.35(3) . 2_666
S1 Cu1 Cu1 126.698(12) . 2_666
I1 Cu1 Cu1 59.739(6) . 2_666
I1 Cu1 Cu1 59.616(7) 2_666 2_666
Cu1 I1 Cu1 60.645(6) . 2_666
C2 S1 C1 102.75(6) . .
C2 S1 Cu1 95.33(5) . .
C1 S1 Cu1 108.88(4) . .
C8 N1 C7 116.85(11) . .
C8 N1 Cu1 130.60(10) . .
C7 N1 Cu1 112.29(8) . .
C1 C1 S1 112.85(12) 2_566 .
C1 C1 H1A 109.0 2_566 .
S1 C1 H1A 109.0 . .
C1 C1 H1B 109.0 2_566 .
S1 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
C3 C2 C7 120.36(12) . .
C3 C2 S1 118.43(10) . .
C7 C2 S1 121.09(10) . .
C4 C3 C2 120.37(13) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C5 C4 C3 119.48(13) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C6 C5 C4 120.72(13) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 120.60(13) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C6 C7 C2 118.34(12) . .
C6 C7 N1 122.03(12) . .
C2 C7 N1 119.60(11) . .
N1 C8 C9 125.65(13) . .
N1 C8 H8 117.2 . .
C9 C8 H8 117.2 . .
C14 C9 C10 119.08(13) . .
C14 C9 C8 123.86(12) . .
C10 C9 C8 117.06(13) . .
C11 C10 C9 120.31(14) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C12 C11 C10 120.12(13) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 119.91(14) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.21(15) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C9 120.34(13) . .
C13 C14 H14 119.8 . .
C9 C14 H14 119.8 . .
Cl1 C15 Cl1 111.54(18) . 2_767
Cl1 C15 H15A 109.3 . .
Cl1 C15 H15A 109.3 2_767 .
Cl1 C15 H15B 109.3 . .
Cl1 C15 H15B 109.3 2_767 .
H15A C15 H15B 108.0 . .
C15 Cl1 C15 68.46(18) . 2_767
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.0959(11) .
Cu1 S1 2.3331(4) .
Cu1 I1 2.62150(19) .
Cu1 I1 2.6248(2) 2_666
Cu1 Cu1 2.6487(3) 2_666
I1 Cu1 2.6248(2) 2_666
S1 C2 1.7761(13) .
S1 C1 1.8250(14) .
N1 C8 1.2920(17) .
N1 C7 1.4331(17) .
C1 C1 1.514(2) 2_566
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.3942(18) .
C2 C7 1.4072(18) .
C3 C4 1.3888(19) .
C3 H3 0.9500 .
C4 C5 1.387(2) .
C4 H4 0.9500 .
C5 C6 1.386(2) .
C5 H5 0.9500 .
C6 C7 1.4015(18) .
C6 H6 0.9500 .
C8 C9 1.4594(19) .
C8 H8 0.9500 .
C9 C14 1.397(2) .
C9 C10 1.4012(18) .
C10 C11 1.390(2) .
C10 H10 0.9500 .
C11 C12 1.387(2) .
C11 H11 0.9500 .
C12 C13 1.393(2) .
C12 H12 0.9500 .
C13 C14 1.3864(19) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 Cl1 1.745(3) .
C15 Cl1 1.758(3) 2_767
C15 H15A 0.9900 .
C15 H15B 0.9900 .
Cl1 C15 1.758(3) 2_767
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_4
N1 Cu1 I1 Cu1 138.94(4) . 2_666
S1 Cu1 I1 Cu1 -123.527(12) . 2_666
I1 Cu1 I1 Cu1 0.0 2_666 2_666
N1 Cu1 S1 C2 -14.95(5) . .
I1 Cu1 S1 C2 -140.66(4) . .
I1 Cu1 S1 C2 89.60(4) 2_666 .
Cu1 Cu1 S1 C2 155.44(4) 2_666 .
N1 Cu1 S1 C1 90.48(5) . .
I1 Cu1 S1 C1 -35.23(4) . .
I1 Cu1 S1 C1 -164.97(4) 2_666 .
Cu1 Cu1 S1 C1 -99.13(4) 2_666 .
S1 Cu1 N1 C8 -152.88(12) . .
I1 Cu1 N1 C8 -45.50(14) . .
I1 Cu1 N1 C8 98.19(12) 2_666 .
Cu1 Cu1 N1 C8 40.74(15) 2_666 .
S1 Cu1 N1 C7 21.04(8) . .
I1 Cu1 N1 C7 128.42(8) . .
I1 Cu1 N1 C7 -87.89(8) 2_666 .
Cu1 Cu1 N1 C7 -145.34(7) 2_666 .
C2 S1 C1 C1 51.04(14) . 2_566
Cu1 S1 C1 C1 -49.22(14) . 2_566
C1 S1 C2 C3 82.96(11) . .
Cu1 S1 C2 C3 -166.28(10) . .
C1 S1 C2 C7 -101.09(11) . .
Cu1 S1 C2 C7 9.66(11) . .
C7 C2 C3 C4 -1.7(2) . .
S1 C2 C3 C4 174.23(11) . .
C2 C3 C4 C5 -1.3(2) . .
C3 C4 C5 C6 2.0(2) . .
C4 C5 C6 C7 0.5(2) . .
C5 C6 C7 C2 -3.5(2) . .
C5 C6 C7 N1 178.81(13) . .
C3 C2 C7 C6 4.1(2) . .
S1 C2 C7 C6 -171.78(10) . .
C3 C2 C7 N1 -178.12(12) . .
S1 C2 C7 N1 6.01(17) . .
C8 N1 C7 C6 -28.32(19) . .
Cu1 N1 C7 C6 156.86(11) . .
C8 N1 C7 C2 153.98(13) . .
Cu1 N1 C7 C2 -20.85(15) . .
C7 N1 C8 C9 176.26(13) . .
Cu1 N1 C8 C9 -10.1(2) . .
N1 C8 C9 C14 -9.2(2) . .
N1 C8 C9 C10 171.34(14) . .
C14 C9 C10 C11 2.1(2) . .
C8 C9 C10 C11 -178.41(13) . .
C9 C10 C11 C12 -0.9(2) . .
C10 C11 C12 C13 -0.6(2) . .
C11 C12 C13 C14 0.9(2) . .
C12 C13 C14 C9 0.4(2) . .
C10 C9 C14 C13 -1.8(2) . .
C8 C9 C14 C13 178.71(13) . .
Cl1 C15 Cl1 C15 0.0 2_767 2_767
