#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179141 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/02/4310245.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_4310245
loop_
_publ_author_name
'M. Carla Aragoni'
'Massimiliano Arca'
'Francesco A. Devillanova'
'Francesco Isaia'
'Vito Lippolis'
'Annalisa Mancini'
'Luca Pala'
'Alexandra M. Z. Slawin'
'J. Derek Woollins'
_publ_section_title
;
[M(R-dmet)2] Bis(1,2-dithiolenes): a Promising New Class Intermediate
between [M(dmit)2] and [M(R,R'-timdt)2] (M = Ni, Pd, Pt)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9610
_journal_page_last               9612
_journal_paper_doi               10.1021/ic051260q
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C10 H10 N2 S6'
_chemical_formula_sum            'C10 H10 N2 S6'
_chemical_formula_weight         350.56
_chemical_melting_point          ?
_chemical_name_common            ?
_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                108.824(5)
_cell_angle_beta                 101.978(8)
_cell_angle_gamma                91.298(6)
_cell_formula_units_Z            2
_cell_length_a                   7.4047(18)
_cell_length_b                   8.140(3)
_cell_length_c                   12.493(4)
_cell_measurement_reflns_used    2481
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      1.7676
_cell_volume                     693.9(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4356
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0100
_exptl_crystal_size_min          0.0100
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0213P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                2001
_reflns_number_total             2366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051260qsi20050920_055411.cif
_cod_data_source_block           sard8
_cod_depositor_comments
;
The following automatic conversions were performed:
_chemical_melting_point value '-' changed to '?' - value is undefined
or not given.
Automatic conversion script
Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTISCAN' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

Replacing value '-' with '?' for the following tags 
'_chemical_name_common', '_chemical_name_systematic', 
'_diffrn_standards_decay_%', '_diffrn_standards_interval_count', 
'_diffrn_standards_interval_time', '_diffrn_standards_number',
'_exptl_absorpt_process_details'.

Antanas Vaitkus, 2015-02-20
;
_cod_database_code               4310245
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
C1 C 0.5166(2) 0.5300(3) 0.05948(17) 0.0096(4) Uani 1 1 d . . .
S2 S 0.47987(6) 0.40443(7) 0.14484(4) 0.01141(15) Uani 1 1 d . . .
C3 C 0.5578(2) 0.5838(3) 0.27312(18) 0.0122(5) Uani 1 1 d . . .
S3 S 0.56753(7) 0.56664(8) 0.40077(5) 0.01813(16) Uani 1 1 d . . .
N4 N 0.60803(19) 0.7291(2) 0.24846(14) 0.0104(4) Uani 1 1 d . . .
C4 C 0.6691(3) 0.8992(3) 0.34038(18) 0.0146(5) Uani 1 1 d . . .
H4A H 0.7675 0.9607 0.3205 0.018 Uiso 1 1 calc R . .
H4B H 0.7222 0.8807 0.4147 0.018 Uiso 1 1 calc R . .
C6 C 0.5083(3) 1.0114(3) 0.35479(19) 0.0203(5) Uani 1 1 d . . .
H6A H 0.4543 1.0281 0.2809 0.030 Uiso 1 1 calc R . .
H6B H 0.5535 1.1250 0.4145 0.030 Uiso 1 1 calc R . .
H6C H 0.4137 0.9534 0.3783 0.030 Uiso 1 1 calc R . .
C5 C 0.5868(2) 0.7090(3) 0.13241(17) 0.0099(5) Uani 1 1 d . . .
S5 S 0.63608(7) 0.86575(7) 0.08396(5) 0.01583(15) Uani 1 1 d . . .
C11 C 1.0047(2) 0.5071(3) 0.05682(17) 0.0113(5) Uani 1 1 d . . .
S12 S 1.08756(6) 0.69616(7) 0.17648(5) 0.01245(15) Uani 1 1 d . . .
C13 C 1.0470(2) 0.5904(3) 0.27354(18) 0.0125(5) Uani 1 1 d . . .
S13 S 1.09438(7) 0.69268(8) 0.41402(5) 0.01851(16) Uani 1 1 d . . .
N14 N 0.9749(2) 0.4214(2) 0.21484(14) 0.0114(4) Uani 1 1 d . . .
C14 C 0.9378(3) 0.3015(3) 0.27652(18) 0.0133(5) Uani 1 1 d . . .
H14A H 0.8274 0.2194 0.2299 0.016 Uiso 1 1 calc R . .
H14B H 0.9106 0.3693 0.3519 0.016 Uiso 1 1 calc R . .
C16 C 1.1024(3) 0.1996(3) 0.29738(19) 0.0186(5) Uani 1 1 d . . .
H16A H 1.1254 0.1278 0.2227 0.028 Uiso 1 1 calc R . .
H16B H 1.0761 0.1243 0.3408 0.028 Uiso 1 1 calc R . .
H16C H 1.2123 0.2809 0.3422 0.028 Uiso 1 1 calc R . .
C15 C 0.9488(2) 0.3666(3) 0.09482(18) 0.0118(5) Uani 1 1 d . . .
S15 S 0.86359(7) 0.16915(7) 0.00819(5) 0.01515(15) 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'
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
C1 C1 C5 124.3(2) 2_665 . ?
C1 C1 S2 125.1(2) 2_665 . ?
C5 C1 S2 110.64(15) . . ?
C1 S2 C3 91.32(10) . . ?
N4 C3 S3 127.62(16) . . ?
N4 C3 S2 110.95(14) . . ?
S3 C3 S2 121.41(14) . . ?
C3 N4 C5 116.23(17) . . ?
C3 N4 C4 121.78(17) . . ?
C5 N4 C4 121.87(17) . . ?
N4 C4 C6 111.14(16) . . ?
N4 C4 H4A 109.4 . . ?
C6 C4 H4A 109.4 . . ?
N4 C4 H4B 109.4 . . ?
C6 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C5 C1 110.84(18) . . ?
N4 C5 S5 124.16(16) . . ?
C1 C5 S5 124.99(16) . . ?
C11 C11 C15 124.7(2) 2_765 . ?
C11 C11 S12 124.8(2) 2_765 . ?
C15 C11 S12 110.44(15) . . ?
C11 S12 C13 91.44(10) . . ?
N14 C13 S13 127.84(17) . . ?
N14 C13 S12 110.86(15) . . ?
S13 C13 S12 121.30(13) . . ?
C13 N14 C15 116.20(17) . . ?
C13 N14 C14 121.62(17) . . ?
C15 N14 C14 122.09(17) . . ?
N14 C14 C16 111.06(15) . . ?
N14 C14 H14A 109.4 . . ?
C16 C14 H14A 109.4 . . ?
N14 C14 H14B 109.4 . . ?
C16 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N14 C15 C11 111.06(18) . . ?
N14 C15 S15 123.97(16) . . ?
C11 C15 S15 124.97(16) . . ?
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
C1 C1 1.372(4) 2_665 ?
C1 C5 1.462(3) . ?
C1 S2 1.751(2) . ?
S2 C3 1.761(2) . ?
C3 N4 1.376(3) . ?
C3 S3 1.632(2) . ?
N4 C5 1.380(3) . ?
N4 C4 1.473(3) . ?
C4 C6 1.522(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 S5 1.642(2) . ?
C11 C11 1.374(4) 2_765 ?
C11 C15 1.454(3) . ?
C11 S12 1.753(2) . ?
S12 C13 1.765(2) . ?
C13 N14 1.367(3) . ?
C13 S13 1.638(2) . ?
N14 C15 1.389(3) . ?
N14 C14 1.477(3) . ?
C14 C16 1.515(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 S15 1.643(2) . ?
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
C1 C1 S2 C3 179.8(2) 2_665 . . . ?
C5 C1 S2 C3 -0.60(14) . . . . ?
C1 S2 C3 N4 -0.06(14) . . . . ?
C1 S2 C3 S3 -179.13(12) . . . . ?
S3 C3 N4 C5 179.77(13) . . . . ?
S2 C3 N4 C5 0.8(2) . . . . ?
S3 C3 N4 C4 -4.2(3) . . . . ?
S2 C3 N4 C4 176.82(12) . . . . ?
C3 N4 C4 C6 -94.8(2) . . . . ?
C5 N4 C4 C6 81.0(2) . . . . ?
C3 N4 C5 C1 -1.2(2) . . . . ?
C4 N4 C5 C1 -177.27(14) . . . . ?
C3 N4 C5 S5 179.32(13) . . . . ?
C4 N4 C5 S5 3.3(2) . . . . ?
C1 C1 C5 N4 -179.3(2) 2_665 . . . ?
S2 C1 C5 N4 1.12(19) . . . . ?
C1 C1 C5 S5 0.2(3) 2_665 . . . ?
S2 C1 C5 S5 -179.44(10) . . . . ?
C11 C11 S12 C13 -179.8(2) 2_765 . . . ?
C15 C11 S12 C13 -0.35(14) . . . . ?
C11 S12 C13 N14 0.10(14) . . . . ?
C11 S12 C13 S13 -179.98(12) . . . . ?
S13 C13 N14 C15 -179.71(13) . . . . ?
S12 C13 N14 C15 0.2(2) . . . . ?
S13 C13 N14 C14 -3.2(3) . . . . ?
S12 C13 N14 C14 176.68(12) . . . . ?
C13 N14 C14 C16 -92.5(2) . . . . ?
C15 N14 C14 C16 83.8(2) . . . . ?
C13 N14 C15 C11 -0.5(2) . . . . ?
C14 N14 C15 C11 -176.94(15) . . . . ?
C13 N14 C15 S15 -179.84(13) . . . . ?
C14 N14 C15 S15 3.7(2) . . . . ?
C11 C11 C15 N14 -180.0(2) 2_765 . . . ?
S12 C11 C15 N14 0.52(19) . . . . ?
C11 C11 C15 S15 -0.6(3) 2_765 . . . ?
S12 C11 C15 S15 179.88(11) . . . . ?
