#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:12:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179884 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/80/7018088.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_7018088
loop_
_publ_author_name
'Pei, Wen-Bo'
'Wu, Jian-Sheng'
'Ren, Xiao-Ming'
'Tian, Zheng-Fang'
'Xie, Jingli'
_publ_section_title
;
 Observation of metal ion dependent packing structures and magnetic
 behaviors of metal-bis-1, 2-dithiolene complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2667
_journal_page_last               2676
_journal_paper_doi               10.1039/c1dt11477h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C20 H11 Br F N6 Pd S4'
_chemical_formula_weight         668.90
_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                68.52(3)
_cell_angle_beta                 85.10(3)
_cell_angle_gamma                87.31(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5200(15)
_cell_length_b                   11.804(2)
_cell_length_c                   14.435(3)
_cell_measurement_reflns_used    4295
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1187.8(5)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS(Enraf-Nonius,1994)'
_computing_data_reduction        'XCAD4(Harms & Wocadlo,1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius cad4'
_diffrn_measurement_method       ω/2θ
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4654
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.845
_exptl_absorpt_correction_T_max  0.7640
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Rod
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Purple
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.447
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0447
_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)+(0.0660P)²+1.4324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                3112
_reflns_number_total             4295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11477h.txt
_cod_data_source_block           x
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1187.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018088
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
Pd Pd 0.21881(6) 0.95510(4) 0.50526(3) 0.03511(15) Uani 1 1 d .
S1 S 0.2779(2) 1.05194(15) 0.33886(11) 0.0452(4) Uani 1 1 d .
S2 S 0.2893(2) 1.12580(14) 0.53081(11) 0.0415(4) Uani 1 1 d .
S3 S 0.1510(2) 0.78452(14) 0.47813(11) 0.0425(4) Uani 1 1 d .
S4 S 0.1668(2) 0.85588(14) 0.67254(11) 0.0424(4) Uani 1 1 d .
Br1 Br -0.08443(11) -0.17228(7) 0.94855(7) 0.0797(3) Uani 1 1 d .
F1 F 0.5314(5) 0.0350(4) 0.8560(3) 0.0736(12) Uani 1 1 d .
N1 N 0.4655(8) 1.3367(5) 0.1568(4) 0.0653(17) Uani 1 1 d .
N2 N 0.4600(9) 1.4344(6) 0.3953(5) 0.0740(19) Uani 1 1 d .
N3 N 0.0524(9) 0.4587(6) 0.6214(5) 0.0681(17) Uani 1 1 d .
N4 N 0.0758(8) 0.5474(5) 0.8562(4) 0.0610(16) Uani 1 1 d .
N5 N 0.5028(6) 0.2996(4) 0.7745(3) 0.0392(11) Uani 1 1 d .
N6 N 0.7317(7) 0.4079(5) 0.9747(4) 0.0515(14) Uani 1 1 d .
H6A H 0.8448 0.4192 0.9697 0.062 Uiso 1 1 calc R
H6B H 0.6661 0.4168 1.0235 0.062 Uiso 1 1 calc R
C1 C 0.4123(8) 1.2725(6) 0.2340(5) 0.0487(16) Uani 1 1 d .
C2 C 0.3489(7) 1.1909(5) 0.3306(4) 0.0405(14) Uani 1 1 d .
C4 C 0.4126(9) 1.3412(6) 0.4025(5) 0.0512(16) Uani 1 1 d .
C3 C 0.3516(7) 1.2238(5) 0.4134(4) 0.0386(13) Uani 1 1 d .
C5 C 0.0812(9) 0.5570(6) 0.6088(4) 0.0485(16) Uani 1 1 d .
C6 C 0.1165(7) 0.6800(5) 0.5974(4) 0.0391(14) Uani 1 1 d .
C8 C 0.0961(8) 0.6199(6) 0.7783(5) 0.0442(15) Uani 1 1 d .
C7 C 0.1223(7) 0.7113(5) 0.6794(4) 0.0386(13) Uani 1 1 d .
C9 C 0.6770(8) 0.3242(6) 0.7628(4) 0.0451(15) Uani 1 1 d .
H9A H 0.7450 0.3154 0.7089 0.054 Uiso 1 1 calc R
C10 C 0.7562(8) 0.3608(6) 0.8259(4) 0.0465(15) Uani 1 1 d .
H10A H 0.8780 0.3759 0.8157 0.056 Uiso 1 1 calc R
C11 C 0.6585(8) 0.3769(5) 0.9073(4) 0.0385(13) Uani 1 1 d .
C12 C 0.4722(8) 0.3567(6) 0.9154(5) 0.0507(16) Uani 1 1 d .
H12A H 0.3997 0.3683 0.9669 0.061 Uiso 1 1 calc R
C13 C 0.4012(8) 0.3210(6) 0.8488(5) 0.0496(16) Uani 1 1 d .
H13A H 0.2785 0.3105 0.8537 0.060 Uiso 1 1 calc R
C14 C 0.4197(8) 0.2505(6) 0.7084(4) 0.0443(15) Uani 1 1 d .
H14A H 0.5123 0.2217 0.6710 0.053 Uiso 1 1 calc R
H14B H 0.3526 0.3149 0.6612 0.053 Uiso 1 1 calc R
C15 C 0.2968(7) 0.1472(5) 0.7672(4) 0.0363(13) Uani 1 1 d .
C16 C 0.3551(8) 0.0442(6) 0.8381(5) 0.0474(15) Uani 1 1 d .
C17 C 0.2493(9) -0.0524(6) 0.8932(5) 0.0553(17) Uani 1 1 d .
H17A H 0.2966 -0.1223 0.9396 0.066 Uiso 1 1 calc R
C18 C 0.0708(8) -0.0422(6) 0.8772(5) 0.0473(15) Uani 1 1 d .
C19 C 0.0037(8) 0.0589(6) 0.8075(5) 0.0472(15) Uani 1 1 d .
H19A H -0.1171 0.0644 0.7968 0.057 Uiso 1 1 calc R
C20 C 0.1151(7) 0.1537(5) 0.7524(4) 0.0410(14) Uani 1 1 d .
H20A H 0.0684 0.2227 0.7048 0.049 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 '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
S1 Pd S2 89.89(6)
S1 Pd S4 178.52(6)
S2 Pd S4 90.25(6)
S1 Pd S3 89.55(6)
S2 Pd S3 179.29(6)
S4 Pd S3 90.30(6)
C2 S1 Pd 102.8(2)
C3 S2 Pd 103.0(2)
C6 S3 Pd 102.4(2)
C7 S4 Pd 101.7(2)
C9 N5 C13 118.8(5)
C9 N5 C14 121.6(5)
C13 N5 C14 119.6(5)
C11 N6 H6A 120.0
C11 N6 H6B 120.0
H6A N6 H6B 120.0
N1 C1 C2 178.9(8)
C3 C2 C1 120.4(6)
C3 C2 S1 122.4(4)
C1 C2 S1 117.1(5)
N2 C4 C3 178.9(8)
C2 C3 C4 120.2(5)
C2 C3 S2 121.9(4)
C4 C3 S2 117.9(5)
N3 C5 C6 177.6(7)
C7 C6 C5 120.4(5)
C7 C6 S3 121.9(5)
C5 C6 S3 117.6(5)
N4 C8 C7 179.7(8)
C6 C7 C8 120.0(5)
C6 C7 S4 123.4(4)
C8 C7 S4 116.5(4)
C10 C9 N5 122.2(6)
C10 C9 H9A 118.9
N5 C9 H9A 118.9
C9 C10 C11 120.8(5)
C9 C10 H10A 119.6
C11 C10 H10A 119.6
N6 C11 C10 123.4(5)
N6 C11 C12 120.5(6)
C10 C11 C12 116.1(5)
C13 C12 C11 119.8(6)
C13 C12 H12A 120.1
C11 C12 H12A 120.1
C12 C13 N5 122.0(6)
C12 C13 H13A 119.0
N5 C13 H13A 119.0
N5 C14 C15 111.4(5)
N5 C14 H14A 109.3
C15 C14 H14A 109.3
N5 C14 H14B 109.3
C15 C14 H14B 109.3
H14A C14 H14B 108.0
C16 C15 C20 116.2(5)
C16 C15 C14 122.2(5)
C20 C15 C14 121.5(5)
C15 C16 F1 118.1(5)
C15 C16 C17 124.5(6)
F1 C16 C17 117.3(6)
C16 C17 C18 117.5(6)
C16 C17 H17A 121.2
C18 C17 H17A 121.2
C19 C18 C17 120.8(6)
C19 C18 Br1 118.8(5)
C17 C18 Br1 120.3(5)
C18 C19 C20 119.9(6)
C18 C19 H19A 120.0
C20 C19 H19A 120.0
C19 C20 C15 121.0(6)
C19 C20 H20A 119.5
C15 C20 H20A 119.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pd S1 2.2645(17)
Pd S2 2.2704(17)
Pd S4 2.2729(17)
Pd S3 2.2750(17)
S1 C2 1.709(6)
S2 C3 1.706(6)
S3 C6 1.718(6)
S4 C7 1.720(6)
Br1 C18 1.894(6)
F1 C16 1.364(7)
N1 C1 1.145(8)
N2 C4 1.138(8)
N3 C5 1.136(8)
N4 C8 1.139(8)
N5 C9 1.338(7)
N5 C13 1.356(7)
N5 C14 1.475(7)
N6 C11 1.325(7)
N6 H6A 0.8600
N6 H6B 0.8600
C1 C2 1.429(8)
C2 C3 1.387(8)
C4 C3 1.430(9)
C5 C6 1.435(9)
C6 C7 1.367(8)
C8 C7 1.443(8)
C9 C10 1.333(8)
C9 H9A 0.9300
C10 C11 1.400(8)
C10 H10A 0.9300
C11 C12 1.420(8)
C12 C13 1.339(8)
C12 H12A 0.9300
C13 H13A 0.9300
C14 C15 1.508(8)
C14 H14A 0.9700
C14 H14B 0.9700
C15 C16 1.354(8)
C15 C20 1.394(8)
C16 C17 1.371(8)
C17 C18 1.374(9)
C17 H17A 0.9300
C18 C19 1.357(9)
C19 C20 1.381(8)
C19 H19A 0.9300
C20 H20A 0.9300
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
S2 Pd S1 C2 2.6(2)
S4 Pd S1 C2 -92(2)
S3 Pd S1 C2 -177.0(2)
S1 Pd S2 C3 -2.0(2)
S4 Pd S2 C3 176.6(2)
S3 Pd S2 C3 36(5)
S1 Pd S3 C6 174.5(2)
S2 Pd S3 C6 136(5)
S4 Pd S3 C6 -4.0(2)
S1 Pd S4 C7 -81(2)
S2 Pd S4 C7 -175.9(2)
S3 Pd S4 C7 3.7(2)
N1 C1 C2 C3 103(41)
N1 C1 C2 S1 -75(41)
Pd S1 C2 C3 -3.1(5)
Pd S1 C2 C1 174.9(4)
C1 C2 C3 C4 2.0(9)
S1 C2 C3 C4 179.9(4)
C1 C2 C3 S2 -176.2(5)
S1 C2 C3 S2 1.7(7)
N2 C4 C3 C2 165(40)
N2 C4 C3 S2 -16(40)
Pd S2 C3 C2 0.7(5)
Pd S2 C3 C4 -177.5(4)
N3 C5 C6 C7 4(18)
N3 C5 C6 S3 -176(100)
Pd S3 C6 C7 3.8(5)
Pd S3 C6 C5 -176.1(4)
C5 C6 C7 C8 1.2(9)
S3 C6 C7 C8 -178.7(4)
C5 C6 C7 S4 179.0(5)
S3 C6 C7 S4 -0.8(8)
N4 C8 C7 C6 31(100)
N4 C8 C7 S4 -147(100)
Pd S4 C7 C6 -2.6(5)
Pd S4 C7 C8 175.3(4)
C13 N5 C9 C10 4.8(9)
C14 N5 C9 C10 -175.4(6)
N5 C9 C10 C11 -0.9(10)
C9 C10 C11 N6 176.9(6)
C9 C10 C11 C12 -2.4(9)
N6 C11 C12 C13 -177.5(6)
C10 C11 C12 C13 1.8(9)
C11 C12 C13 N5 2.0(10)
C9 N5 C13 C12 -5.4(10)
C14 N5 C13 C12 174.9(6)
C9 N5 C14 C15 135.2(6)
C13 N5 C14 C15 -45.0(7)
N5 C14 C15 C16 -59.7(7)
N5 C14 C15 C20 119.2(6)
C20 C15 C16 F1 -178.9(5)
C14 C15 C16 F1 0.0(9)
C20 C15 C16 C17 1.4(10)
C14 C15 C16 C17 -179.6(6)
C15 C16 C17 C18 -2.1(11)
F1 C16 C17 C18 178.3(6)
C16 C17 C18 C19 1.7(10)
C16 C17 C18 Br1 179.0(5)
C17 C18 C19 C20 -0.8(10)
Br1 C18 C19 C20 -178.2(5)
C18 C19 C20 C15 0.1(9)
C16 C15 C20 C19 -0.4(9)
C14 C15 C20 C19 -179.3(5)
