#------------------------------------------------------------------------------
#$Date: 2017-03-04 06:58:06 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/57/4125716.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_4125716
loop_
_publ_author_name
'Kato, Reizo'
'Cui, HengBo'
'Tsumuraya, Takao'
'Miyazaki, Tsuyoshi'
'Suzumura, Yoshikazu'
_publ_section_title
;
 Emergence of the Dirac Electron System in a Single-Component Molecular
 Conductor under High Pressure.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1770
_journal_page_last               1773
_journal_paper_doi               10.1021/jacs.6b12187
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C8 H8 Pd S8 '
_chemical_formula_sum            'C8 H8 Pd S8'
_chemical_formula_weight         467.03
_space_group_IT_number           14
_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                90.0000
_cell_angle_beta                 111.556(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.846(10)
_cell_length_b                   4.728(3)
_cell_length_c                   18.465(11)
_cell_measurement_reflns_used    3047
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.5
_cell_volume                     1449.0(15)
_computing_cell_refinement       DTREK
_computing_data_collection       DTREK
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13439
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    2.406
_exptl_absorpt_correction_T_max  0.6448
_exptl_absorpt_correction_T_min  0.6448
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             920.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3266
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0000P)²+4.8882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                2479
_reflns_number_total             3266
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja6b12187_si_001.cif
_cod_data_source_block           '__70Pddddt220161108'
_cod_original_cell_volume        1449.1(14)
_cod_original_formula_sum        'C8 H8 Pd S8 '
_cod_database_code               4125716
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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_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
Pd(1) Pd 0.5000 0.5000 1.0000 0.03632(14) Uani 1.00 2 d S
Pd(2) Pd 1.0000 1.0000 1.0000 0.03435(13) Uani 1.00 2 d S
S(1) S 0.54757(7) 0.6277(3) 0.90689(7) 0.0463(3) Uani 1.00 1 d .
S(2) S 0.38950(7) 0.7650(2) 0.93749(7) 0.0419(2) Uani 1.00 1 d .
S(3) S 0.50139(8) 0.9609(3) 0.76806(7) 0.0494(3) Uani 1.00 1 d .
S(4) S 0.32717(7) 1.1204(3) 0.80041(7) 0.0450(3) Uani 1.00 1 d .
S(5) S 0.93494(7) 0.7662(2) 0.88755(7) 0.0410(2) Uani 1.00 1 d .
S(6) S 0.91062(7) 0.8132(2) 1.04757(7) 0.0419(2) Uani 1.00 1 d .
S(7) S 0.79833(7) 0.3943(2) 0.82162(7) 0.0430(2) Uani 1.00 1 d .
S(8) S 0.77181(8) 0.4542(3) 0.99797(7) 0.0481(3) Uani 1.00 1 d .
C(1) C 0.4750(2) 0.8401(9) 0.8449(2) 0.0348(9) Uani 1.00 1 d .
C(2) C 0.4050(2) 0.9008(9) 0.8588(2) 0.0348(9) Uani 1.00 1 d .
C(3) C 0.4205(2) 1.1865(11) 0.7107(2) 0.0488(12) Uani 1.00 1 d .
C(4) C 0.3390(2) 1.0935(11) 0.7072(2) 0.0454(11) Uani 1.00 1 d .
C(5) C 0.8583(2) 0.5949(9) 0.9023(2) 0.0321(9) Uani 1.00 1 d .
C(6) C 0.8474(2) 0.6120(9) 0.9735(2) 0.0330(9) Uani 1.00 1 d .
C(7) C 0.7059(2) 0.3631(11) 0.8386(2) 0.0450(11) Uani 1.00 1 d .
C(8) C 0.7191(2) 0.2282(10) 0.9168(2) 0.0451(11) Uani 1.00 1 d .
H(1) H 0.4305 1.3762 0.7321 0.059 Uiso 1.00 1 c R
H(2) H 0.4202 1.1947 0.6581 0.059 Uiso 1.00 1 c R
H(3) H 0.3303 0.8987 0.6895 0.055 Uiso 1.00 1 c R
H(4) H 0.2982 1.2086 0.6693 0.055 Uiso 1.00 1 c R
H(5) H 0.6825 0.5494 0.8367 0.054 Uiso 1.00 1 c R
H(6) H 0.6681 0.2495 0.7976 0.054 Uiso 1.00 1 c R
H(7) H 0.7496 0.0549 0.9214 0.054 Uiso 1.00 1 c R
H(8) H 0.6673 0.1784 0.9190 0.054 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.999 1.007
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S(1) Pd(1) S(1) 180.00(6) yes . 3_667
S(1) Pd(1) S(2) 87.97(4) yes . .
S(1) Pd(1) S(2) 92.03(4) yes . 3_667
S(1) Pd(1) S(2) 92.03(4) yes 3_667 .
S(1) Pd(1) S(2) 87.97(4) yes 3_667 3_667
S(2) Pd(1) S(2) 180.00(6) yes . 3_667
S(5) Pd(2) S(5) 180.00(6) yes . 3_777
S(5) Pd(2) S(6) 88.18(4) yes . .
S(5) Pd(2) S(6) 91.82(4) yes . 3_777
S(5) Pd(2) S(6) 91.82(4) yes 3_777 .
S(5) Pd(2) S(6) 88.18(4) yes 3_777 3_777
S(6) Pd(2) S(6) 180.00(6) yes . 3_777
Pd(1) S(1) C(1) 105.25(18) yes . .
Pd(1) S(2) C(2) 105.07(16) yes . .
C(1) S(3) C(3) 106.0(2) yes . .
C(2) S(4) C(4) 101.5(2) yes . .
Pd(2) S(5) C(5) 104.99(15) yes . .
Pd(2) S(6) C(6) 105.00(18) yes . .
C(5) S(7) C(7) 102.1(2) yes . .
C(6) S(8) C(8) 104.8(2) yes . .
S(1) C(1) S(3) 111.9(2) yes . .
S(1) C(1) C(2) 120.6(3) yes . .
S(3) C(1) C(2) 127.5(3) yes . .
S(2) C(2) S(4) 114.1(2) yes . .
S(2) C(2) C(1) 121.1(3) yes . .
S(4) C(2) C(1) 124.7(3) yes . .
S(3) C(3) C(4) 114.1(3) yes . .
S(4) C(4) C(3) 112.8(3) yes . .
S(5) C(5) S(7) 113.4(2) yes . .
S(5) C(5) C(6) 121.5(3) yes . .
S(7) C(5) C(6) 125.1(3) yes . .
S(6) C(6) S(8) 112.2(2) yes . .
S(6) C(6) C(5) 120.3(3) yes . .
S(8) C(6) C(5) 127.4(3) yes . .
S(7) C(7) C(8) 111.7(3) yes . .
S(8) C(8) C(7) 113.2(3) yes . .
S(3) C(3) H(1) 108.7 no . .
S(3) C(3) H(2) 108.7 no . .
C(4) C(3) H(1) 108.7 no . .
C(4) C(3) H(2) 108.7 no . .
H(1) C(3) H(2) 107.6 no . .
S(4) C(4) H(3) 109.0 no . .
S(4) C(4) H(4) 109.0 no . .
C(3) C(4) H(3) 109.0 no . .
C(3) C(4) H(4) 109.0 no . .
H(3) C(4) H(4) 107.8 no . .
S(7) C(7) H(5) 109.3 no . .
S(7) C(7) H(6) 109.3 no . .
C(8) C(7) H(5) 109.3 no . .
C(8) C(7) H(6) 109.3 no . .
H(5) C(7) H(6) 107.9 no . .
S(8) C(8) H(7) 108.9 no . .
S(8) C(8) H(8) 108.9 no . .
C(7) C(8) H(7) 108.9 no . .
C(7) C(8) H(8) 108.9 no . .
H(7) C(8) H(8) 107.7 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Pd(1) S(1) 2.2614(14) yes .
Pd(1) S(1) 2.2614(14) yes 3_667
Pd(1) S(2) 2.2623(11) yes .
Pd(1) S(2) 2.2623(11) yes 3_667
Pd(2) S(5) 2.2606(11) yes .
Pd(2) S(5) 2.2606(11) yes 3_777
Pd(2) S(6) 2.2640(14) yes .
Pd(2) S(6) 2.2640(14) yes 3_777
S(1) C(1) 1.704(4) yes .
S(2) C(2) 1.701(5) yes .
S(3) C(1) 1.747(5) yes .
S(3) C(3) 1.795(4) yes .
S(4) C(2) 1.752(4) yes .
S(4) C(4) 1.815(5) yes .
S(5) C(5) 1.695(5) yes .
S(6) C(6) 1.708(4) yes .
S(7) C(5) 1.759(4) yes .
S(7) C(7) 1.795(5) yes .
S(8) C(6) 1.740(5) yes .
S(8) C(8) 1.799(4) yes .
C(1) C(2) 1.395(7) yes .
C(3) C(4) 1.497(7) yes .
C(5) C(6) 1.400(6) yes .
C(7) C(8) 1.516(7) yes .
C(3) H(1) 0.970 no .
C(3) H(2) 0.970 no .
C(4) H(3) 0.970 no .
C(4) H(4) 0.970 no .
C(7) H(5) 0.970 no .
C(7) H(6) 0.970 no .
C(8) H(7) 0.970 no .
C(8) H(8) 0.970 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
S(1) C(8) 3.545(5) .
S(4) S(4) 3.5879(17) 2_546
S(4) S(4) 3.5879(17) 2_556
S(7) S(7) 3.4939(17) 2_646
S(7) S(7) 3.4939(17) 2_656
C(8) S(1) 3.545(5) .
S(1) H(1) 3.353 1_545
S(1) H(5) 3.147 .
S(1) H(8) 2.962 .
S(1) H(8) 3.323 1_565
S(2) H(4) 3.214 2_546
S(2) H(8) 3.177 3_667
S(3) H(1) 3.011 1_545
S(3) H(5) 3.581 .
S(3) H(6) 3.133 1_565
S(3) H(8) 3.395 1_565
S(4) H(3) 3.171 2_556
S(4) H(4) 3.167 2_546
S(5) H(2) 3.018 2_646
S(5) H(6) 3.234 2_656
S(6) H(2) 3.115 4_565
S(6) H(2) 3.059 4_575
S(6) H(3) 3.561 4_565
S(6) H(7) 3.173 1_565
S(7) H(5) 3.473 2_646
S(7) H(6) 3.000 2_656
S(8) H(2) 3.241 4_565
S(8) H(3) 3.372 4_565
S(8) H(4) 3.120 4_565
S(8) H(7) 3.132 1_565
C(1) H(1) 2.927 1_545
C(1) H(8) 3.571 1_565
C(2) H(1) 3.552 1_545
C(2) H(4) 3.587 2_546
C(5) H(7) 3.020 1_565
C(6) H(2) 3.488 4_565
C(6) H(7) 2.669 1_565
C(7) H(7) 3.574 1_565
C(8) H(5) 3.493 1_545
H(1) S(1) 3.353 1_565
H(1) S(3) 3.011 1_565
H(1) C(1) 2.927 1_565
H(1) C(2) 3.552 1_565
H(1) H(3) 2.981 1_565
H(2) S(5) 3.018 2_656
H(2) S(6) 3.115 4_464
H(2) S(6) 3.059 4_474
H(2) S(8) 3.241 4_464
H(2) C(6) 3.488 4_464
H(3) S(4) 3.171 2_546
H(3) S(6) 3.561 4_464
H(3) S(8) 3.372 4_464
H(3) H(1) 2.981 1_545
H(3) H(4) 3.310 1_545
H(4) S(2) 3.214 2_556
H(4) S(4) 3.167 2_556
H(4) S(8) 3.120 4_464
H(4) C(2) 3.587 2_556
H(4) H(3) 3.310 1_565
H(5) S(1) 3.147 .
H(5) S(3) 3.581 .
H(5) S(7) 3.473 2_656
H(5) C(8) 3.493 1_565
H(5) H(6) 3.377 1_565
H(5) H(7) 2.866 1_565
H(5) H(8) 3.395 1_565
H(6) S(3) 3.133 1_545
H(6) S(5) 3.234 2_646
H(6) S(7) 3.000 2_646
H(6) H(5) 3.377 1_545
H(7) S(6) 3.173 1_545
H(7) S(8) 3.132 1_545
H(7) C(5) 3.020 1_545
H(7) C(6) 2.669 1_545
H(7) C(7) 3.574 1_545
H(7) H(5) 2.866 1_545
H(8) S(1) 3.323 1_545
H(8) S(1) 2.962 .
H(8) S(2) 3.177 3_667
H(8) S(3) 3.395 1_545
H(8) C(1) 3.571 1_545
H(8) H(5) 3.395 1_545
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_3
_geom_torsion_site_symmetry_4
S(1) Pd(1) S(2) C(2) 0.42(15) . . .
S(2) Pd(1) S(1) C(1) -0.50(16) . . .
S(1) Pd(1) S(2) C(2) 179.58(15) . 3_667 3_667
S(2) Pd(1) S(1) C(1) 179.50(16) 3_667 . .
S(1) Pd(1) S(2) C(2) -179.58(15) 3_667 . .
S(2) Pd(1) S(1) C(1) -179.50(16) . 3_667 3_667
S(1) Pd(1) S(2) C(2) -0.42(15) 3_667 3_667 3_667
S(2) Pd(1) S(1) C(1) 0.50(16) 3_667 3_667 3_667
S(5) Pd(2) S(6) C(6) -0.34(15) . . .
S(6) Pd(2) S(5) C(5) 0.79(15) . . .
S(5) Pd(2) S(6) C(6) -179.66(15) . 3_777 3_777
S(6) Pd(2) S(5) C(5) -179.21(15) 3_777 . .
S(5) Pd(2) S(6) C(6) 179.66(15) 3_777 . .
S(6) Pd(2) S(5) C(5) 179.21(15) . 3_777 3_777
S(5) Pd(2) S(6) C(6) 0.34(15) 3_777 3_777 3_777
S(6) Pd(2) S(5) C(5) -0.79(15) 3_777 3_777 3_777
Pd(1) S(1) C(1) S(3) -179.95(17) . . .
Pd(1) S(1) C(1) C(2) 0.5(3) . . .
Pd(1) S(2) C(2) S(4) -179.39(18) . . .
Pd(1) S(2) C(2) C(1) -0.3(3) . . .
C(1) S(3) C(3) C(4) -34.8(4) . . .
C(3) S(3) C(1) S(1) -178.5(2) . . .
C(3) S(3) C(1) C(2) 1.0(4) . . .
C(2) S(4) C(4) C(3) -58.8(4) . . .
C(4) S(4) C(2) S(2) -155.6(2) . . .
C(4) S(4) C(2) C(1) 25.3(4) . . .
Pd(2) S(5) C(5) S(7) -179.84(17) . . .
Pd(2) S(5) C(5) C(6) -1.3(3) . . .
Pd(2) S(6) C(6) S(8) -178.63(17) . . .
Pd(2) S(6) C(6) C(5) -0.3(3) . . .
C(5) S(7) C(7) C(8) -57.3(3) . . .
C(7) S(7) C(5) S(5) -157.9(2) . . .
C(7) S(7) C(5) C(6) 23.6(4) . . .
C(6) S(8) C(8) C(7) -41.6(4) . . .
C(8) S(8) C(6) S(6) -174.5(2) . . .
C(8) S(8) C(6) C(5) 7.3(4) . . .
S(1) C(1) C(2) S(2) -0.2(4) . . .
S(1) C(1) C(2) S(4) 178.9(2) . . .
S(3) C(1) C(2) S(2) -179.6(2) . . .
S(3) C(1) C(2) S(4) -0.6(6) . . .
S(3) C(3) C(4) S(4) 67.1(4) . . .
S(5) C(5) C(6) S(6) 1.1(5) . . .
S(5) C(5) C(6) S(8) 179.2(2) . . .
S(7) C(5) C(6) S(6) 179.5(2) . . .
S(7) C(5) C(6) S(8) -2.5(6) . . .
S(7) C(7) C(8) S(8) 70.7(4) . . .
