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#$Date: 2023-10-27 12:02:36 +0300 (Fri, 27 Oct 2023) $
#$Revision: 287143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/76/8107638.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_8107638
loop_
_publ_author_name
'Onwudiwe, Damian C.'
'Strydom, Christien A.'
'Hosten, Eric C.'
_publ_section_title
;
 Redetermination of the crystal structure of
 bis(N-methyl-N-phenyldithiocarbamato- κ2S,S’)copper(II),
 C16H16CuN2S4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              17
_journal_page_last               18
_journal_paper_doi               10.1515/ncrs-2014-0225
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C16 H16 Cu N2 S4'
_chemical_formula_weight         428.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 97.2900(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.6067(2)
_cell_length_b                   6.5835(2)
_cell_length_c                   18.5042(5)
_cell_volume                     919.18(4)
_diffrn_ambient_temperature      200
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.641
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             438
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2012
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_gt          0.0626
_cod_data_source_file            Z-2015-17.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8107638
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu Uani 0.50000 0.00000 0.00000 1.000 0.0278(1) . . . .
S1 S Uani 0.31794(7) -0.09481(7) 0.08290(3) 1.000 0.0376(2) . . . .
S2 S Uani 0.35693(6) 0.30251(6) 0.02086(2) 1.000 0.0292(1) . . . .
N1 N Uani 0.1228(2) 0.2220(2) 0.11429(7) 1.000 0.0253(4) . . . .
C1 C Uani 0.2488(2) 0.1538(2) 0.07757(8) 1.000 0.0243(4) . . . .
C2 C Uani 0.0521(3) 0.4292(3) 0.10730(10) 1.000 0.0393(6) . . . .
C11 C Uani 0.0400(2) 0.0895(2) 0.16256(9) 1.000 0.0239(4) . . . .
C12 C Uani 0.0911(2) 0.1008(3) 0.23673(9) 1.000 0.0304(5) . . . .
C13 C Uani 0.0085(3) -0.0243(3) 0.28240(10) 1.000 0.0356(6) . . . .
C14 C Uani -0.1236(3) -0.1567(3) 0.25380(10) 1.000 0.0388(6) . . . .
C15 C Uani -0.1755(3) -0.1631(3) 0.17960(10) 1.000 0.0399(6) . . . .
C16 C Uani -0.0936(2) -0.0395(3) 0.13330(10) 1.000 0.0326(5) . . . .
H2A H Uiso 0.12700 0.51210 0.07950 1.000 0.0590 . . . .
H2B H Uiso 0.05090 0.48820 0.15580 1.000 0.0590 . . . .
H2C H Uiso -0.06890 0.42590 0.08170 1.000 0.0590 . . . .
H12 H Uiso 0.18130 0.19270 0.25610 1.000 0.0360 . . . .
H13 H Uiso 0.04280 -0.01910 0.33360 1.000 0.0430 . . . .
H14 H Uiso -0.17870 -0.24330 0.28530 1.000 0.0470 . . . .
H15 H Uiso -0.26770 -0.25250 0.16020 1.000 0.0480 . . . .
H16 H Uiso -0.12870 -0.04340 0.08220 1.000 0.0390 . . . .
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'
Cu Cu 0.3201 1.2651 ' 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'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 S2 77.63(2) . . . yes
S1 Cu1 S1 180.00 . . 3_655 yes
S1 Cu1 S2 102.37(2) . . 3_655 yes
S1 Cu1 S2 102.37(2) 3_655 . . yes
S2 Cu1 S2 180.00 . . 3_655 yes
S1 Cu1 S2 77.63(2) 3_655 . 3_655 yes
Cu1 S1 C1 84.74(5) . . . yes
Cu1 S2 C1 83.33(5) . . . yes
C1 N1 C2 123.54(14) . . . yes
C1 N1 C11 120.85(13) . . . yes
C2 N1 C11 115.56(14) . . . yes
S1 C1 S2 114.26(9) . . . yes
S1 C1 N1 122.05(11) . . . yes
S2 C1 N1 123.69(11) . . . yes
N1 C11 C12 119.41(14) . . . yes
N1 C11 C16 118.98(15) . . . yes
C12 C11 C16 121.56(15) . . . no
C11 C12 C13 118.81(16) . . . no
C12 C13 C14 120.29(17) . . . no
C13 C14 C15 120.12(19) . . . no
C14 C15 C16 120.19(19) . . . no
C11 C16 C15 119.01(17) . . . no
N1 C2 H2A 109.00 . . . no
N1 C2 H2B 110.00 . . . no
N1 C2 H2C 109.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 110.00 . . . no
C11 C12 H12 121.00 . . . no
C13 C12 H12 121.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C11 C16 H16 120.00 . . . no
C15 C16 H16 121.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.2803(5) . . yes
Cu1 S2 2.3252(4) . . yes
Cu1 S1 2.2803(5) . 3_655 yes
Cu1 S2 2.3252(4) . 3_655 yes
S1 C1 1.7182(14) . . yes
S2 C1 1.7191(15) . . yes
N1 C1 1.322(2) . . yes
N1 C2 1.466(2) . . yes
N1 C11 1.449(2) . . yes
C11 C12 1.380(2) . . no
C11 C16 1.381(2) . . no
C12 C13 1.386(3) . . no
C13 C14 1.384(3) . . no
C14 C15 1.380(3) . . no
C15 C16 1.386(3) . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A S2 0.9800 2.5700 3.094(2) 113.00 . yes
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
S2 Cu1 S1 C1 1.38(5) . . . . no
S2 Cu1 S1 C1 -178.62(5) 3_655 . . . no
S1 Cu1 S2 C1 -1.38(5) . . . . no
S1 Cu1 S2 C1 178.62(5) 3_655 . . . no
Cu1 S1 C1 S2 -2.00(8) . . . . no
Cu1 S1 C1 N1 177.91(13) . . . . no
Cu1 S2 C1 S1 1.97(7) . . . . no
Cu1 S2 C1 N1 -177.94(14) . . . . no
C2 N1 C1 S1 -175.70(13) . . . . no
C2 N1 C1 S2 4.2(2) . . . . no
C11 N1 C1 S1 1.6(2) . . . . no
C11 N1 C1 S2 -178.49(12) . . . . no
C1 N1 C11 C12 101.30(18) . . . . no
C1 N1 C11 C16 -81.3(2) . . . . no
C2 N1 C11 C12 -81.19(19) . . . . no
C2 N1 C11 C16 96.19(18) . . . . no
N1 C11 C12 C13 178.84(16) . . . . no
C16 C11 C12 C13 1.5(3) . . . . no
N1 C11 C16 C15 -178.61(16) . . . . no
C12 C11 C16 C15 -1.3(3) . . . . no
C11 C12 C13 C14 -0.5(3) . . . . no
C12 C13 C14 C15 -0.8(3) . . . . no
C13 C14 C15 C16 1.1(3) . . . . no
C14 C15 C16 C11 0.0(3) . . . . no
