#------------------------------------------------------------------------------
#$Date: 2018-08-30 13:20:06 +0200 (jue 30 de ago de 2018) $
#$Revision: 210234 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/09/7010953.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_7010953
loop_
_publ_author_name
'Fang Qi'
'Thomas C. W. Mak'
'Zhou Zhong-Yuan'
'Yang Qing-Chuan'
'Liu Zhi'
'Yu Wen-Tao'
'Zhu Dao-Ben'
'Jiang Min-Hua'
_publ_section_title
;
 Syntheses and crystal structures of the molecular conductors
 Z[Pd(dmit)2]2{Z = (Me3NEt)+, (MeNEt3)+, (NEt4)+} and their precursors
 Z2[Pd(dmit)2]
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1377
_journal_page_last               1385
_journal_paper_doi               10.1039/b105854c
_journal_year                    2002
_chemical_formula_sum            'C19 H18 N Pd2 S20'
_chemical_formula_weight         1114.34
_chemical_name_common            (MeNEt3)[Pd(dmit)2]2
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           1
_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                84.981(13)
_cell_angle_beta                 83.699(13)
_cell_angle_gamma                73.128(12)
_cell_formula_units_Z            1
_cell_length_a                   6.222(3)
_cell_length_b                   7.838(3)
_cell_length_c                   18.622(9)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     862.3(7)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI AND OMEGA SCAN'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4543
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             551
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.401
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.306
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.31(16)
_refine_ls_extinction_coef       0.00000(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4471
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.339
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2426
_reflns_number_gt                2826
_reflns_number_total             4471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105854c.txt
_cod_data_source_block           me3pd2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-08-30

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_original_cell_volume        862.2(6)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7010953
loop_
_symmetry_equiv_pos_as_xyz
'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
_atom_site_attached_hydrogens
Pd1 Pd 0.19436(3) 0.26793(3) 0.357836(16) 0.02459(7) Uani 1 1 d . . . 0
Pd2 Pd 0.21059(3) -0.11072(3) 0.432454(16) 0.02964(8) Uani 1 1 d . . . 0
S1 S -0.09729(16) 0.28723(12) 0.28837(5) 0.0302(3) Uani 1 1 d . . . 0
S2 S 0.44768(15) 0.12252(11) 0.26676(5) 0.0288(3) Uani 1 1 d . . . 0
S3 S -0.09866(17) 0.16959(13) 0.13811(6) 0.0390(3) Uani 1 1 d . . . 0
S4 S 0.37434(19) 0.01873(13) 0.12099(5) 0.0364(3) Uani 1 1 d . . . 0
S5 S 0.1149(3) -0.00264(18) 0.00097(7) 0.0700(5) Uani 1 1 d . . . 0
S6 S -0.06162(17) 0.43264(13) 0.44074(6) 0.0360(3) Uani 1 1 d . . . 0
S7 S 0.47810(15) 0.26994(11) 0.42527(5) 0.0291(3) Uani 1 1 d . . . 0
S8 S -0.0157(2) 0.56716(14) 0.57756(7) 0.0458(4) Uani 1 1 d . . . 0
S9 S 0.4753(2) 0.41115(16) 0.56843(7) 0.0516(4) Uani 1 1 d . . . 0
S10 S 0.2811(3) 0.5922(2) 0.69925(9) 0.0930(7) Uani 1 1 d . . . 0
S11 S -0.08073(16) -0.10312(11) 0.36479(5) 0.0287(3) Uani 1 1 d . . . 0
S12 S 0.46628(17) -0.27356(12) 0.34675(7) 0.0360(3) Uani 1 1 d . . . 0
S13 S -0.07403(17) -0.26214(11) 0.22183(6) 0.0313(3) Uani 1 1 d . . . 0
S14 S 0.3990(2) -0.41382(12) 0.20795(6) 0.0394(3) Uani 1 1 d . . . 0
S15 S 0.1612(2) -0.46441(13) 0.09311(6) 0.0474(4) Uani 1 1 d . . . 0
S16 S -0.04182(17) 0.03104(12) 0.52247(6) 0.0343(3) Uani 1 1 d . . . 0
S17 S 0.50519(18) -0.13228(14) 0.49807(7) 0.0423(3) Uani 1 1 d . . . 0
S18 S 0.0330(2) 0.10409(16) 0.66939(7) 0.0526(4) Uani 1 1 d . . . 0
S19 S 0.5260(2) -0.04337(18) 0.64906(7) 0.0581(4) Uani 1 1 d . . . 0
S20 S 0.3251(3) 0.1032(2) 0.78872(7) 0.0709(5) Uani 1 1 d . . . 0
C1 C 0.0366(6) 0.2040(4) 0.21522(19) 0.0219(10) Uani 1 1 d . . . 0
C2 C 0.2409(9) 0.1250(5) 0.2055(2) 0.0460(16) Uani 1 1 d . . . 0
C3 C 0.1689(12) 0.0797(8) 0.0775(4) 0.111(3) Uani 1 1 d . . . 0
C4 C 0.1077(6) 0.4523(4) 0.5050(2) 0.0281(11) Uani 1 1 d . . . 0
C5 C 0.3499(7) 0.3711(4) 0.4972(2) 0.0306(12) Uani 1 1 d . . . 0
C6 C 0.2542(8) 0.5334(4) 0.6251(2) 0.0387(13) Uani 1 1 d . . . 0
C7 C 0.0741(6) -0.2282(4) 0.29561(18) 0.0202(9) Uani 1 1 d . . . 0
C8 C 0.2857(7) -0.2867(4) 0.2879(2) 0.0308(11) Uani 1 1 d . . . 0
C9 C 0.1730(8) -0.3798(5) 0.1742(3) 0.0467(14) Uani 1 1 d . . . 0
C10 C 0.1145(7) 0.0344(5) 0.5874(2) 0.0301(11) Uani 1 1 d . . . 0
C11 C 0.3567(8) -0.0244(5) 0.5780(2) 0.0424(14) Uani 1 1 d . . . 0
C12 C 0.2945(7) 0.0814(4) 0.7089(2) 0.0291(11) Uani 1 1 d . . . 0
N1 N 0.6730(5) 0.5894(4) 0.90246(16) 0.0680(16) Uani 1 1 d D . . 0
C13 C 0.8442(10) 0.4686(7) 0.8537(3) 0.102(3) Uani 1 1 d D . . 3
C14 C 0.6237(7) 0.7390(5) 0.8451(2) 0.135(3) Uani 1 1 d D . . 2
C15 C 0.8249(9) 0.8167(7) 0.8435(5) 0.160(4) Uani 1 1 d D . . 3
C16 C 0.5297(10) 0.7262(6) 0.9561(2) 0.258(10) Uani 1 1 d D . . 2
C17 C 0.7002(9) 0.6537(9) 1.0060(3) 0.132(3) Uani 1 1 d D . . 3
C18 C 0.4722(5) 0.5142(4) 0.9038(3) 0.074(2) Uani 1 1 d D . . 2
C19 C 0.4893(9) 0.3231(5) 0.9379(3) 0.072(2) Uani 1 1 d D . . 3
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'
Pd Pd -0.9988 1.0072 '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
S6 Pd1 S7 89.72(5) . . ?
S6 Pd1 S1 88.57(5) . . ?
S7 Pd1 S1 175.99(3) . . ?
S6 Pd1 S2 175.01(3) . . ?
S7 Pd1 S2 91.97(5) . . ?
S1 Pd1 S2 89.45(5) . . ?
S6 Pd1 Pd2 97.27(4) . . ?
S7 Pd1 Pd2 87.48(3) . . ?
S1 Pd1 Pd2 96.33(3) . . ?
S2 Pd1 Pd2 87.50(3) . . ?
S17 Pd2 S16 91.42(5) . . ?
S17 Pd2 S11 177.25(3) . . ?
S16 Pd2 S11 90.45(5) . . ?
S17 Pd2 S12 87.77(5) . . ?
S16 Pd2 S12 175.69(4) . . ?
S11 Pd2 S12 90.21(5) . . ?
S17 Pd2 Pd1 96.08(3) . . ?
S16 Pd2 Pd1 87.91(4) . . ?
S11 Pd2 Pd1 86.01(3) . . ?
S12 Pd2 Pd1 96.39(4) . . ?
C1 S1 Pd1 101.58(15) . . ?
C2 S2 Pd1 96.46(15) . . ?
C1 S3 C3 96.8(3) . . ?
C3 S4 C2 97.8(3) . . ?
C4 S6 Pd1 102.00(13) . . ?
C5 S7 Pd1 104.49(16) . . ?
C4 S8 C6 96.78(19) . . ?
C5 S9 C6 104.7(2) . . ?
C7 S11 Pd2 98.38(13) . . ?
C8 S12 Pd2 98.96(13) . . ?
C9 S13 C7 93.0(2) . . ?
C9 S14 C8 96.9(2) . . ?
C10 S16 Pd2 104.20(14) . . ?
C11 S17 Pd2 100.17(17) . . ?
C10 S18 C12 104.1(2) . . ?
C11 S19 C12 93.4(2) . . ?
C2 C1 S1 126.9(4) . . ?
C2 C1 S3 107.9(3) . . ?
S1 C1 S3 124.1(2) . . ?
C1 C2 S2 124.7(4) . . ?
C1 C2 S4 123.4(4) . . ?
S2 C2 S4 111.6(3) . . ?
S4 C3 S5 130.0(4) . . ?
S4 C3 S3 111.2(4) . . ?
S5 C3 S3 111.5(4) . . ?
C5 C4 S8 120.6(3) . . ?
C5 C4 S6 121.4(3) . . ?
S8 C4 S6 118.0(2) . . ?
C4 C5 S7 122.2(3) . . ?
C4 C5 S9 111.5(3) . . ?
S7 C5 S9 126.2(2) . . ?
S10 C6 S9 124.3(3) . . ?
S10 C6 S8 129.3(3) . . ?
S9 C6 S8 106.4(2) . . ?
C8 C7 S11 125.8(3) . . ?
C8 C7 S13 115.9(3) . . ?
S11 C7 S13 118.03(19) . . ?
C7 C8 S12 126.5(3) . . ?
C7 C8 S14 115.0(3) . . ?
S12 C8 S14 118.3(2) . . ?
S14 C9 S15 121.3(3) . . ?
S14 C9 S13 118.8(3) . . ?
S15 C9 S13 119.9(3) . . ?
C11 C10 S16 122.3(3) . . ?
C11 C10 S18 109.3(3) . . ?
S16 C10 S18 128.4(2) . . ?
C10 C11 S19 122.9(3) . . ?
C10 C11 S17 121.5(4) . . ?
S19 C11 S17 114.1(2) . . ?
S20 C12 S19 121.4(2) . . ?
S20 C12 S18 127.5(2) . . ?
S19 C12 S18 108.3(2) . . ?
C13 N1 C14 93.1(3) . . ?
C13 N1 C18 101.8(4) . . ?
C14 N1 C18 102.8(3) . . ?
C13 N1 C16 170.0(4) . . ?
C14 N1 C16 86.6(3) . . ?
C18 N1 C16 88.0(3) . . ?
N1 C14 C15 103.2(4) . . ?
C17 C16 N1 87.8(4) . . ?
N1 C18 C19 119.6(3) . . ?
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
Pd1 S6 2.2807(12) . ?
Pd1 S7 2.2803(13) . ?
Pd1 S1 2.3045(13) . ?
Pd1 S2 2.3169(12) . ?
Pd1 Pd2 3.1438(10) . ?
Pd2 S17 2.2709(15) . ?
Pd2 S16 2.2904(12) . ?
Pd2 S11 2.3025(13) . ?
Pd2 S12 2.3081(13) . ?
S1 C1 1.602(3) . ?
S2 C2 1.805(6) . ?
S3 C1 1.818(4) . ?
S3 C3 1.894(7) . ?
S4 C3 1.524(8) . ?
S4 C2 1.845(5) . ?
S5 C3 1.718(8) . ?
S6 C4 1.723(4) . ?
S7 C5 1.626(4) . ?
S8 C4 1.676(4) . ?
S8 C6 1.924(5) . ?
S9 C5 1.705(5) . ?
S9 C6 1.737(4) . ?
S10 C6 1.534(5) . ?
S11 C7 1.717(3) . ?
S12 C8 1.683(5) . ?
S13 C9 1.738(4) . ?
S13 C7 1.814(4) . ?
S14 C9 1.546(5) . ?
S14 C8 1.824(4) . ?
S15 C9 1.719(5) . ?
S16 C10 1.639(5) . ?
S17 C11 1.803(5) . ?
S18 C10 1.644(4) . ?
S18 C12 1.814(5) . ?
S19 C11 1.749(5) . ?
S19 C12 1.814(4) . ?
S20 C12 1.550(4) . ?
C1 C2 1.242(6) . ?
C4 C5 1.452(5) . ?
C7 C8 1.259(5) . ?
C10 C11 1.438(6) . ?
N1 C13 1.486(5) . ?
N1 C14 1.501(5) . ?
N1 C18 1.525(5) . ?
N1 C16 1.542(5) . ?
C14 C15 1.539(8) . ?
C16 C17 1.444(7) . ?
C18 C19 1.553(5) . ?
