#------------------------------------------------------------------------------
#$Date: 2017-03-02 07:36:28 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192750 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/20/2242035.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_2242035
loop_
_publ_author_name
'Suwardi, Siti Aisyah Nabilah'
'Lee, See Mun'
'Lo, Kong Mun'
'Jotani, Mukesh M.'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Bis(μ₂-N-methyl-N-phenyldithiocarbamato)-κ³S,S':S;κ³S:S,S'-bis[(N-methyl-N-phenyldithiocarbamato-κ²S,S')cadmium]:
 crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7659
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              429
_journal_page_last               433
_journal_paper_doi               10.1107/S2056989017002705
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cd2 (C8 H8 N S2)4]'
_chemical_formula_moiety         'C32 H32 Cd2 N4 S8'
_chemical_formula_sum            'C32 H32 Cd2 N4 S8'
_chemical_formula_weight         953.92
_chemical_name_systematic
Bis(μ₂-N-methyl-N-phenyldithiocarbamato)-κ³S,S':S;κ³S:S,S'-bis[(N-methyl-N-phenyldithiocarbamato-κ²S,S')cadmium(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.247(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7972(6)
_cell_length_b                   6.4445(3)
_cell_length_c                   22.5820(10)
_cell_measurement_reflns_used    4387
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      3.44
_cell_volume                     1843.11(15)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.224
_diffrn_reflns_theta_min         3.217
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0331P)²+0.5876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                3804
_reflns_number_total             4894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb7659sup1.cif
_cod_data_source_block           I
_cod_database_code               2242035
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.735
_shelx_estimated_absorpt_t_max   0.853
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cd Cd 0.12343(2) 0.35538(4) 0.48383(2) 0.02641(8) Uani d 1
S S1 0.02923(7) 0.37408(12) 0.37881(4) 0.02834(19) Uani d 1
S S2 0.02121(6) 0.75614(12) 0.45307(3) 0.02341(17) Uani d 1
S S3 0.28949(6) 0.50187(12) 0.54452(4) 0.02566(18) Uani d 1
S S4 0.26597(7) 0.06179(13) 0.50220(4) 0.0311(2) Uani d 1
N N1 -0.09657(19) 0.6884(4) 0.34672(11) 0.0205(5) Uani d 1
N N2 0.4316(2) 0.2090(4) 0.57566(12) 0.0287(6) Uani d 1
C C1 -0.0239(2) 0.6135(5) 0.38915(13) 0.0220(6) Uani d 1
C C2 -0.1463(3) 0.8929(5) 0.34931(15) 0.0286(7) Uani d 1
H H2A -0.2198 0.8754 0.3559 0.043 Uiso calc 1
H H2B -0.1443 0.9663 0.3115 0.043 Uiso calc 1
H H2C -0.1078 0.9736 0.3823 0.043 Uiso calc 1
C C3 -0.1353(2) 0.5650(5) 0.29431(13) 0.0217(6) Uani d 1
C C4 -0.0939(3) 0.5954(5) 0.24187(14) 0.0271(7) Uani d 1
H H4 -0.0392 0.6940 0.2401 0.033 Uiso calc 1
C C5 -0.1334(3) 0.4800(5) 0.19168(15) 0.0314(8) Uani d 1
H H5 -0.1055 0.4999 0.1553 0.038 Uiso calc 1
C C6 -0.2119(3) 0.3383(5) 0.19425(16) 0.0334(8) Uani d 1
H H6 -0.2381 0.2593 0.1598 0.040 Uiso calc 1
C C7 -0.2535(3) 0.3093(5) 0.24708(17) 0.0334(8) Uani d 1
H H7 -0.3084 0.2111 0.2487 0.040 Uiso calc 1
C C8 -0.2150(2) 0.4235(5) 0.29753(15) 0.0271(7) Uani d 1
H H8 -0.2432 0.4045 0.3338 0.032 Uiso calc 1
C C9 0.3372(2) 0.2509(5) 0.54363(14) 0.0257(7) Uani d 1
C C10 0.4776(3) 0.0001(5) 0.57988(17) 0.0398(9) Uani d 1
H H10A 0.5511 0.0070 0.5724 0.060 Uiso calc 1
H H10B 0.4372 -0.0902 0.5500 0.060 Uiso calc 1
H H10C 0.4752 -0.0560 0.6200 0.060 Uiso calc 1
C C11 0.4909(2) 0.3640(5) 0.61192(15) 0.0278(7) Uani d 1
C C12 0.4636(3) 0.4133(5) 0.66742(15) 0.0303(7) Uani d 1
H H12 0.4045 0.3484 0.6808 0.036 Uiso calc 1
C C13 0.5227(3) 0.5572(6) 0.70328(16) 0.0345(8) Uani d 1
H H13 0.5038 0.5920 0.7412 0.041 Uiso calc 1
C C14 0.6088(3) 0.6503(5) 0.68420(17) 0.0378(9) Uani d 1
H H14 0.6491 0.7494 0.7089 0.045 Uiso calc 1
C C15 0.6364(3) 0.5989(6) 0.62904(18) 0.0367(9) Uani d 1
H H15 0.6965 0.6615 0.6162 0.044 Uiso calc 1
C C16 0.5770(3) 0.4566(5) 0.59235(16) 0.0329(8) Uani d 1
H H16 0.5953 0.4232 0.5542 0.039 Uiso calc 1
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'
Cd Cd -0.8075 1.2024 '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
_geom_angle_publ_flag
S1 Cd S2 . . 66.15(2) y
S1 Cd S3 . . 138.16(3) y
S1 Cd S4 . . 114.48(3) y
S1 Cd S2 . 3_566 104.42(3) y
S2 Cd S3 . . 96.36(2) y
S2 Cd S4 . . 161.85(3) y
S2 Cd S2 . 3_566 92.58(2) y
S3 Cd S4 . . 70.93(3) y
S3 Cd S2 . 3_566 114.47(3) y
S4 Cd S2 . 3_566 104.38(3) y
C1 S1 Cd . . 93.49(11) ?
C1 S2 Cd . 3_566 97.54(10) ?
C1 S2 Cd . . 79.34(11) ?
Cd S2 Cd 3_566 . 87.43(2) ?
C9 S3 Cd . . 85.16(11) ?
C9 S4 Cd . . 82.93(11) ?
C1 N1 C3 . . 120.7(3) ?
C1 N1 C2 . . 124.1(3) ?
C3 N1 C2 . . 115.2(2) ?
C9 N2 C11 . . 121.8(3) ?
C9 N2 C10 . . 122.8(3) ?
C11 N2 C10 . . 115.3(3) ?
N1 C1 S1 . . 118.6(2) ?
N1 C1 S2 . . 121.5(2) ?
S1 C1 S2 . . 119.82(18) ?
N1 C2 H2A . . 109.5 ?
N1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
N1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C8 C3 C4 . . 121.2(3) ?
C8 C3 N1 . . 119.2(3) ?
C4 C3 N1 . . 119.6(3) ?
C3 C4 C5 . . 119.0(3) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
C6 C5 C4 . . 120.5(3) ?
C6 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C5 C6 C7 . . 120.1(3) ?
C5 C6 H6 . . 119.9 ?
C7 C6 H6 . . 119.9 ?
C8 C7 C6 . . 120.0(3) ?
C8 C7 H7 . . 120.0 ?
C6 C7 H7 . . 120.0 ?
C3 C8 C7 . . 119.1(3) ?
C3 C8 H8 . . 120.5 ?
C7 C8 H8 . . 120.5 ?
N2 C9 S4 . . 121.1(2) ?
N2 C9 S3 . . 118.3(3) ?
S4 C9 S3 . . 120.62(19) ?
N2 C10 H10A . . 109.5 ?
N2 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N2 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C16 C11 C12 . . 120.5(3) ?
C16 C11 N2 . . 119.9(3) ?
C12 C11 N2 . . 119.6(3) ?
C13 C12 C11 . . 119.7(3) ?
C13 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
C14 C13 C12 . . 120.3(3) ?
C14 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C13 C14 C15 . . 119.8(4) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 . . 120.1 ?
C14 C15 C16 . . 120.5(3) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C11 C16 C15 . . 119.3(3) ?
C11 C16 H16 . . 120.4 ?
C15 C16 H16 . . 120.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd S1 . 2.5044(8) y
Cd S2 . 2.9331(8) y
Cd S2 3_566 2.5942(8) y
Cd S3 . 2.5397(9) y
Cd S4 . 2.6196(8) y
C1 S1 . 1.716(3) y
C1 S2 . 1.739(3) y
S2 Cd 3_566 2.5942(8) ?
C9 S3 . 1.730(3) y
C9 S4 . 1.717(4) y
C1 N1 . 1.326(4) y
N1 C3 . 1.453(4) ?
N1 C2 . 1.468(4) ?
C9 N2 . 1.344(4) y
N2 C11 . 1.438(4) ?
N2 C10 . 1.467(4) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C3 C8 . 1.378(4) ?
C3 C4 . 1.379(4) ?
C4 C5 . 1.389(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.365(5) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.387(5) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.386(5) ?
C7 H7 . 0.9500 ?
C8 H8 . 0.9500 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 C16 . 1.380(5) ?
C11 C12 . 1.386(5) ?
C12 C13 . 1.383(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.377(5) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.383(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.387(5) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C14 H14 <i>Cg</i>1 4_665 0.95 2.99 3.883(4) 156
C5 H5 S1 2_555 0.95 2.75 3.372(4) 124
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
C3 N1 C1 S1 . 3.9(4)
C2 N1 C1 S1 . -178.4(2)
C3 N1 C1 S2 . -178.5(2)
C2 N1 C1 S2 . -0.7(4)
Cd S1 C1 N1 . -170.8(2)
Cd S1 C1 S2 . 11.52(17)
Cd S2 C1 N1 3_566 86.5(2)
Cd S2 C1 N1 . 172.4(2)
Cd S2 C1 S1 3_566 -95.91(17)
Cd S2 C1 S1 . -9.98(15)
C1 N1 C3 C8 . 83.8(4)
C2 N1 C3 C8 . -94.1(3)
C1 N1 C3 C4 . -98.0(3)
C2 N1 C3 C4 . 84.1(3)
C8 C3 C4 C5 . -0.3(5)
N1 C3 C4 C5 . -178.4(3)
C3 C4 C5 C6 . -0.1(5)
C4 C5 C6 C7 . 0.4(5)
C5 C6 C7 C8 . -0.4(5)
C4 C3 C8 C7 . 0.4(5)
N1 C3 C8 C7 . 178.5(3)
C6 C7 C8 C3 . -0.1(5)
C11 N2 C9 S4 . -178.2(2)
C10 N2 C9 S4 . -3.1(4)
C11 N2 C9 S3 . 2.5(4)
C10 N2 C9 S3 . 177.6(2)
Cd S4 C9 N2 . 174.9(3)
Cd S4 C9 S3 . -5.81(16)
Cd S3 C9 N2 . -174.7(3)
Cd S3 C9 S4 . 5.96(17)
C9 N2 C11 C16 . -103.8(4)
C10 N2 C11 C16 . 80.7(4)
C9 N2 C11 C12 . 78.8(4)
C10 N2 C11 C12 . -96.7(4)
C16 C11 C12 C13 . 0.4(5)
N2 C11 C12 C13 . 177.8(3)
C11 C12 C13 C14 . -0.5(5)
C12 C13 C14 C15 . -0.2(5)
C13 C14 C15 C16 . 1.0(5)
C12 C11 C16 C15 . 0.4(5)
N2 C11 C16 C15 . -177.0(3)
C14 C15 C16 C11 . -1.1(5)

_cod_database_fobs_code 2242035
