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#$Date: 2019-11-25 00:45:15 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/02/4350231.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_4350231
loop_
_publ_author_name
'Peng, Rong'
'Li, Dan'
'Wu, Tao'
'Zhou, Xiao-Ping'
'Ng, Seik Weng'
_publ_section_title
;
 Increasing structure dimensionality of copper(I) complexes by varying the
 flexible thioether ligand geometry and counteranions.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4035
_journal_page_last               4046
_journal_paper_doi               10.1021/ic060074x
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '[Cu2(C16H14N4S2)I2]n'
_chemical_formula_sum            'C8 H7 Cu I N2 S'
_chemical_formula_weight         353.66
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.384(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.3816(5)
_cell_length_b                   16.8590(19)
_cell_length_c                   13.1538(14)
_cell_measurement_reflns_used    5913
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      1.97
_cell_volume                     969.97(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5913
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    5.599
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0469P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                1922
_reflns_number_total             2223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060074xrom20060115_103604.cif
_cod_data_source_block           Complex_8
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4350231
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C3 C 1.0927(12) 0.7451(3) 0.2587(3) 0.0514(12) Uani 1 1 d .
H3 H 1.1394 0.7134 0.2039 0.062 Uiso 1 1 calc R
C2 C 1.1965(11) 0.8217(3) 0.2620(3) 0.0508(11) Uani 1 1 d .
H2 H 1.3211 0.8415 0.2131 0.061 Uiso 1 1 calc R
I1 I 0.34245(5) 0.945525(15) 0.623920(18) 0.03267(11) Uani 1 1 d .
Cu1 Cu 0.80568(13) 0.91719(4) 0.51974(5) 0.05496(19) Uani 1 1 d .
S1 S 0.6530(3) 0.72566(6) 0.50522(8) 0.0426(3) Uani 1 1 d .
N1 N 0.9325(7) 0.83960(18) 0.4134(2) 0.0345(7) Uani 1 1 d .
C6 C 0.7902(9) 0.5621(2) 0.4816(3) 0.0320(8) Uani 1 1 d .
C4 C 0.8604(8) 0.7622(2) 0.4056(3) 0.0318(8) Uani 1 1 d .
C8 C 0.8785(9) 0.5386(2) 0.5801(3) 0.0359(9) Uani 1 1 d .
H8 H 0.7972 0.5646 0.6347 0.043 Uiso 1 1 calc R
N2 N 0.9285(9) 0.71429(19) 0.3303(3) 0.0438(9) Uani 1 1 d .
C7 C 0.9136(9) 0.5229(2) 0.4011(3) 0.0359(9) Uani 1 1 d .
H7 H 0.8577 0.5377 0.3344 0.043 Uiso 1 1 calc R
C1 C 1.1072(9) 0.8681(3) 0.3414(3) 0.0422(9) Uani 1 1 d .
H1 H 1.1702 0.9208 0.3452 0.051 Uiso 1 1 calc R
C5 C 0.5548(9) 0.6258(2) 0.4616(4) 0.0421(10) Uani 1 1 d .
H5A H 0.3701 0.6098 0.4933 0.050 Uiso 1 1 calc R
H5B H 0.5065 0.6280 0.3887 0.050 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
N2 C3 C2 122.7(4) . .
N2 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
C3 C2 C1 116.8(4) . .
C3 C2 H2 121.6 . .
C1 C2 H2 121.6 . .
Cu1 I1 Cu1 112.99(2) . 1_455
Cu1 I1 Cu1 87.49(2) . 3_676
Cu1 I1 Cu1 70.74(2) 1_455 3_676
N1 Cu1 I1 138.75(9) . .
N1 Cu1 I1 101.52(9) . 1_655
I1 Cu1 I1 112.99(2) . 1_655
N1 Cu1 I1 96.92(10) . 3_676
I1 Cu1 I1 92.51(2) . 3_676
I1 Cu1 I1 109.26(2) 1_655 3_676
C4 S1 C5 102.32(19) . .
C1 N1 C4 115.8(3) . .
C1 N1 Cu1 116.7(3) . .
C4 N1 Cu1 127.5(3) . .
C7 C6 C8 118.6(4) . .
C7 C6 C5 120.1(4) . .
C8 C6 C5 121.2(4) . .
N2 C4 N1 125.9(4) . .
N2 C4 S1 119.6(3) . .
N1 C4 S1 114.5(3) . .
C6 C8 C7 121.5(4) . 3_766
C6 C8 H8 119.3 . .
C7 C8 H8 119.3 3_766 .
C3 N2 C4 116.6(4) . .
C6 C7 C8 120.0(4) . 3_766
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 3_766 .
N1 C1 C2 122.0(4) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C6 C5 S1 117.3(3) . .
C6 C5 H5A 108.0 . .
S1 C5 H5A 108.0 . .
C6 C5 H5B 108.0 . .
S1 C5 H5B 108.0 . .
H5A C5 H5B 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C3 N2 1.325(6) .
C3 C2 1.368(7) .
C3 H3 0.9300 .
C2 C1 1.380(6) .
C2 H2 0.9300 .
I1 Cu1 2.5602(7) .
I1 Cu1 2.6939(7) 1_455
I1 Cu1 3.0338(8) 3_676
Cu1 N1 2.017(3) .
Cu1 I1 2.6939(7) 1_655
Cu1 I1 3.0338(8) 3_676
S1 C4 1.750(4) .
S1 C5 1.822(4) .
N1 C1 1.341(5) .
N1 C4 1.345(5) .
C6 C7 1.385(6) .
C6 C8 1.387(6) .
C6 C5 1.501(5) .
C4 N2 1.326(5) .
C8 C7 1.393(5) 3_766
C8 H8 0.9300 .
C7 C8 1.393(5) 3_766
C7 H7 0.9300 .
C1 H1 0.9300 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
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
N2 C3 C2 C1 -3.7(7) . .
Cu1 I1 Cu1 N1 -35.64(16) 1_455 .
Cu1 I1 Cu1 N1 -103.48(15) 3_676 .
Cu1 I1 Cu1 I1 180.0 1_455 1_655
Cu1 I1 Cu1 I1 112.16(3) 3_676 1_655
Cu1 I1 Cu1 I1 67.84(3) 1_455 3_676
Cu1 I1 Cu1 I1 0.0 3_676 3_676
I1 Cu1 N1 C1 144.0(2) . .
I1 Cu1 N1 C1 -69.2(3) 1_655 .
I1 Cu1 N1 C1 42.2(3) 3_676 .
I1 Cu1 N1 C4 -35.4(4) . .
I1 Cu1 N1 C4 111.4(3) 1_655 .
I1 Cu1 N1 C4 -137.3(3) 3_676 .
C1 N1 C4 N2 -4.9(6) . .
Cu1 N1 C4 N2 174.5(3) . .
C1 N1 C4 S1 176.1(3) . .
Cu1 N1 C4 S1 -4.4(4) . .
C5 S1 C4 N2 -6.2(4) . .
C5 S1 C4 N1 172.8(3) . .
C7 C6 C8 C7 0.0(6) . 3_766
C5 C6 C8 C7 177.0(4) . 3_766
C2 C3 N2 C4 1.8(7) . .
N1 C4 N2 C3 2.8(6) . .
S1 C4 N2 C3 -178.3(3) . .
C8 C6 C7 C8 0.0(6) . 3_766
C5 C6 C7 C8 -177.0(4) . 3_766
C4 N1 C1 C2 2.6(6) . .
Cu1 N1 C1 C2 -176.9(3) . .
C3 C2 C1 N1 1.4(7) . .
C7 C6 C5 S1 -117.6(4) . .
C8 C6 C5 S1 65.4(5) . .
C4 S1 C5 C6 83.6(4) . .
