#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/73/4307372.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_4307372
loop_
_publ_author_name
'Yong Ji'
'Rui Zhang'
'Yu-Jia Li'
'Yi-Zhi Li'
'Jing-Lin Zuo'
'Xiao-Zeng You'
_publ_section_title
;
Syntheses, Structures, and Electrochemical Properties of Platinum(II)
Complexes Containing Di-tert-butylbipyridine and Crown Ether Annelated
Dithiolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              866
_journal_page_last               873
_journal_paper_doi               10.1021/ic061882r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C22 H28 N2 O4 S8'
_chemical_formula_weight         640.94
_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                95.221(4)
_cell_angle_beta                 97.852(4)
_cell_angle_gamma                116.704(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6569(19)
_cell_length_b                   10.571(2)
_cell_length_c                   16.174(3)
_cell_measurement_reflns_used    4678
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.74
_cell_volume                     1439.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13125
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.8591
_exptl_absorpt_correction_T_min  0.8184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker(2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+1.5500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                3806
_reflns_number_total             5644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061882rsi20060930_032754.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307372
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 -0.0016(6) 0.0582(6) 1.2557(3) 0.0574(13) Uani 1 1 d . . .
C2 C 0.1034(5) 0.1893(5) 1.2223(3) 0.0471(10) Uani 1 1 d . . .
H2A H 0.1429 0.2735 1.2658 0.056 Uiso 1 1 calc R . .
H2B H 0.1935 0.1798 1.2088 0.056 Uiso 1 1 calc R . .
C3 C 0.0164(5) 0.2091(5) 1.1448(3) 0.0535(12) Uani 1 1 d . . .
H3A H -0.0835 0.2007 1.1556 0.064 Uiso 1 1 calc R . .
H3B H -0.0068 0.1329 1.0986 0.064 Uiso 1 1 calc R . .
C4 C 0.4627(6) 0.4752(6) 1.3727(3) 0.0628(14) Uani 1 1 d . . .
C5 C 0.5924(6) 0.4934(5) 1.3278(3) 0.0613(13) Uani 1 1 d . . .
H5A H 0.5570 0.4075 1.2862 0.074 Uiso 1 1 calc R . .
H5B H 0.6813 0.5019 1.3684 0.074 Uiso 1 1 calc R . .
C6 C 0.6490(6) 0.6229(6) 1.2833(3) 0.0606(13) Uani 1 1 d . . .
H6A H 0.7329 0.6260 1.2554 0.073 Uiso 1 1 calc R . .
H6B H 0.6930 0.7096 1.3254 0.073 Uiso 1 1 calc R . .
C7 C 0.2919(5) 0.3680(4) 1.0944(2) 0.0409(9) Uani 1 1 d . . .
C8 C 0.4427(5) 0.4695(4) 1.1314(2) 0.0395(9) Uani 1 1 d . . .
C9 C 0.4738(5) 0.2909(4) 1.0238(2) 0.0414(9) Uani 1 1 d . . .
C10 C 0.5293(5) 0.2174(4) 0.9803(2) 0.0382(9) Uani 1 1 d . . .
C11 C 0.7084(5) 0.1330(4) 0.9115(3) 0.0403(9) Uani 1 1 d . . .
C12 C 0.5560(5) 0.0303(5) 0.8766(3) 0.0460(10) Uani 1 1 d . . .
C13 C 0.4035(5) -0.0956(5) 0.7143(3) 0.0541(12) Uani 1 1 d . . .
H13A H 0.3317 -0.1871 0.6782 0.065 Uiso 1 1 calc R . .
H13B H 0.3412 -0.0506 0.7311 0.065 Uiso 1 1 calc R . .
C14 C 0.5241(6) 0.0030(5) 0.6626(3) 0.0564(12) Uani 1 1 d . . .
H14A H 0.4772 0.0407 0.6212 0.068 Uiso 1 1 calc R . .
H14B H 0.6194 0.0800 0.6984 0.068 Uiso 1 1 calc R . .
C15 C 0.5587(6) -0.1315(5) 0.5571(3) 0.0597(13) Uani 1 1 d . . .
H15A H 0.5007 -0.0958 0.5209 0.072 Uiso 1 1 calc R . .
H15B H 0.5050 -0.2354 0.5413 0.072 Uiso 1 1 calc R . .
C16 C 0.7221(5) -0.0773(5) 0.5347(3) 0.0597(13) Uani 1 1 d . . .
H16A H 0.7964 -0.0803 0.5804 0.072 Uiso 1 1 calc R . .
H16B H 0.7173 -0.1358 0.4835 0.072 Uiso 1 1 calc R . .
C17 C 0.9263(6) 0.1309(6) 0.5073(3) 0.0637(14) Uani 1 1 d . . .
H17A H 0.9305 0.0802 0.4554 0.076 Uiso 1 1 calc R . .
H17B H 0.9974 0.1251 0.5535 0.076 Uiso 1 1 calc R . .
C18 C 0.9777(6) 0.2850(5) 0.5000(3) 0.0592(13) Uani 1 1 d . . .
H18A H 1.0656 0.3177 0.4707 0.071 Uiso 1 1 calc R . .
H18B H 0.8913 0.2911 0.4653 0.071 Uiso 1 1 calc R . .
C19 C 0.9000(5) 0.3859(5) 0.6076(3) 0.0547(12) Uani 1 1 d . . .
H19A H 0.8215 0.2904 0.6123 0.066 Uiso 1 1 calc R . .
H19B H 0.8496 0.4239 0.5682 0.066 Uiso 1 1 calc R . .
C20 C 0.9576(5) 0.4791(5) 0.6911(3) 0.0518(11) Uani 1 1 d . . .
H20A H 1.0344 0.5745 0.6852 0.062 Uiso 1 1 calc R . .
H20B H 0.8694 0.4870 0.7088 0.062 Uiso 1 1 calc R . .
C21 C 0.9165(5) 0.3023(5) 0.7789(3) 0.0540(12) Uani 1 1 d . . .
H21A H 0.8898 0.2204 0.7359 0.065 Uiso 1 1 calc R . .
H21B H 0.8207 0.3084 0.7840 0.065 Uiso 1 1 calc R . .
C22 C 0.9906(5) 0.2869(5) 0.8610(3) 0.0508(11) Uani 1 1 d . . .
H22A H 1.0069 0.3652 0.9039 0.061 Uiso 1 1 calc R . .
H22B H 1.0938 0.2961 0.8565 0.061 Uiso 1 1 calc R . .
N1 N -0.0845(4) -0.0347(4) 1.2811(2) 0.0534(10) Uani 1 1 d . . .
N2 N 0.3653(5) 0.4593(4) 1.4049(3) 0.0622(11) Uani 1 1 d . . .
O1 O 0.5453(4) -0.1039(4) 0.6284(2) 0.0609(9) Uani 1 1 d . . .
O2 O 0.7684(4) 0.0650(4) 0.5225(2) 0.0579(8) Uani 1 1 d . . .
O3 O 1.0232(4) 0.3772(4) 0.5765(2) 0.0572(8) Uani 1 1 d . . .
O4 O 1.0297(3) 0.4309(3) 0.75731(19) 0.0480(7) Uani 1 1 d . . .
S1 S 0.12627(12) 0.38094(12) 1.11298(7) 0.0461(3) Uani 1 1 d . . .
S2 S 0.49371(14) 0.62136(12) 1.20548(7) 0.0507(3) Uani 1 1 d . . .
S3 S 0.27281(14) 0.23261(12) 1.01673(8) 0.0521(3) Uani 1 1 d . . .
S4 S 0.59665(13) 0.45174(12) 1.09353(7) 0.0488(3) Uani 1 1 d . . .
S5 S 0.40785(13) 0.05453(11) 0.91208(7) 0.0462(3) Uani 1 1 d . . .
S6 S 0.73315(13) 0.27466(12) 0.98616(8) 0.0510(3) Uani 1 1 d . . .
S7 S 0.50094(13) -0.12690(12) 0.80730(7) 0.0456(3) Uani 1 1 d . . .
S8 S 0.87843(12) 0.11970(12) 0.89566(7) 0.0467(3) 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'
O O 0.0106 0.0060 '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
N1 C1 C2 175.8(6) . . ?
C3 C2 C1 111.5(4) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 S1 113.0(3) . . ?
C2 C3 H3A 109.0 . . ?
S1 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
S1 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 C5 178.7(6) . . ?
C4 C5 C6 114.5(5) . . ?
C4 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 S2 113.4(3) . . ?
C5 C6 H6A 108.9 . . ?
S2 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
S2 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 S1 123.0(3) . . ?
C8 C7 S3 116.6(3) . . ?
S1 C7 S3 120.1(2) . . ?
C7 C8 S2 125.6(4) . . ?
C7 C8 S4 116.5(3) . . ?
S2 C8 S4 117.7(2) . . ?
C10 C9 S3 122.4(3) . . ?
C10 C9 S4 122.8(3) . . ?
S3 C9 S4 114.8(3) . . ?
C9 C10 S5 123.3(3) . . ?
C9 C10 S6 123.3(3) . . ?
S5 C10 S6 113.5(3) . . ?
C12 C11 S6 117.2(3) . . ?
C12 C11 S8 124.5(3) . . ?
S6 C11 S8 117.8(2) . . ?
C11 C12 S5 116.3(3) . . ?
C11 C12 S7 125.9(4) . . ?
S5 C12 S7 117.5(2) . . ?
C14 C13 S7 112.3(3) . . ?
C14 C13 H13A 109.1 . . ?
S7 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
S7 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
O1 C14 C13 92.7(4) . . ?
O1 C14 H14A 113.2 . . ?
C13 C14 H14A 113.2 . . ?
O1 C14 H14B 113.2 . . ?
C13 C14 H14B 113.2 . . ?
H14A C14 H14B 110.5 . . ?
O1 C15 C16 120.6(5) . . ?
O1 C15 H15A 107.2 . . ?
C16 C15 H15A 107.2 . . ?
O1 C15 H15B 107.2 . . ?
C16 C15 H15B 107.2 . . ?
H15A C15 H15B 106.8 . . ?
O2 C16 C15 105.8(4) . . ?
O2 C16 H16A 110.6 . . ?
C15 C16 H16A 110.6 . . ?
O2 C16 H16B 110.6 . . ?
C15 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
O2 C17 C18 110.1(4) . . ?
O2 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
O2 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.2 . . ?
O3 C18 C17 114.8(4) . . ?
O3 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
O3 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
O3 C19 C20 111.1(4) . . ?
O3 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
O3 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
O4 C20 C19 115.2(4) . . ?
O4 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
O4 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
O4 C21 C22 106.4(3) . . ?
O4 C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
O4 C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 S8 114.7(3) . . ?
C21 C22 H22A 108.6 . . ?
S8 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
S8 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C15 O1 C14 128.7(4) . . ?
C16 O2 C17 110.7(4) . . ?
C18 O3 C19 114.8(4) . . ?
C21 O4 C20 111.5(3) . . ?
C7 S1 C3 100.4(2) . . ?
C8 S2 C6 102.3(2) . . ?
C9 S3 C7 96.4(2) . . ?
C9 S4 C8 95.6(2) . . ?
C12 S5 C10 97.2(2) . . ?
C11 S6 C10 95.7(2) . . ?
C12 S7 C13 100.5(2) . . ?
C11 S8 C22 101.6(2) . . ?
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 N1 1.110(6) . ?
C1 C2 1.504(6) . ?
C2 C3 1.497(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 S1 1.810(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N2 1.091(6) . ?
C4 C5 1.480(7) . ?
C5 C6 1.518(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 S2 1.814(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.368(5) . ?
C7 S1 1.729(4) . ?
C7 S3 1.741(4) . ?
C8 S2 1.741(4) . ?
C8 S4 1.760(4) . ?
C9 C10 1.328(6) . ?
C9 S3 1.736(5) . ?
C9 S4 1.744(4) . ?
C10 S5 1.744(4) . ?
C10 S6 1.766(4) . ?
C11 C12 1.374(6) . ?
C11 S6 1.741(4) . ?
C11 S8 1.760(4) . ?
C12 S5 1.723(5) . ?
C12 S7 1.733(5) . ?
C13 C14 1.573(6) . ?
C13 S7 1.801(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O1 1.323(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O1 1.202(5) . ?
C15 C16 1.527(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O2 1.405(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O2 1.431(5) . ?
C17 C18 1.496(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O3 1.386(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O3 1.390(5) . ?
C19 C20 1.470(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O4 1.452(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O4 1.422(5) . ?
C21 C22 1.477(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 S8 1.799(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21156174
