#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/57/1505719.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_1505719
loop_
_publ_author_name
'Ren, X. M.'
'Akutagawa, T.'
'Noro, S.'
'Nishihara, S.'
'Nakamura, T.'
'Yoshida, Y.'
'Inoue, K.'
_publ_section_title
;
 Structural and magnetic investigations for the doping effect of
 nonmagnetic impurity on the spin-Peierls-like transition in a
 quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium
 bis(maleonitriledithiolato)nickelate.
;
_journal_issue                   15
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              7671
_journal_page_last               7677
_journal_paper_doi               10.1021/jp0556106
_journal_volume                  110
_journal_year                    2006
_chemical_formula_sum            'C20 H11 Au0.35 N6 Ni0.65 O2 S4'
_chemical_formula_weight         603.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.045(2)
_cell_length_b                   26.430(5)
_cell_length_c                   7.1337(14)
_cell_measurement_temperature    103(2)
_cell_volume                     2222.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1517
_diffrn_reflns_av_sigmaI/netI    0.1239
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            21156
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    3.313
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_refine_diff_density_max         2.218
_refine_diff_density_min         -2.748
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+64.1983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2329
_reflns_number_gt                3532
_reflns_number_total             5096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp0556106si20060207_063811.cif
_cod_data_source_block           x=0.35_at_103_K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        2222.4(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1505719
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Au1 Au 0.26411(8) 0.27262(3) 0.56564(12) 0.0215(3) Uani 0.354(4) 1 d P
Ni1 Ni 0.26411(8) 0.27262(3) 0.56564(12) 0.0215(3) Uani 0.65 1 d P
S1 S 0.1509(3) 0.33655(12) 0.4682(5) 0.0315(8) Uani 1 1 d .
S2 S 0.4099(3) 0.32155(13) 0.6707(5) 0.0337(8) Uani 1 1 d .
S3 S 0.1229(3) 0.21874(11) 0.4639(4) 0.0253(7) Uani 1 1 d .
S4 S 0.3839(3) 0.20790(11) 0.6503(4) 0.0273(7) Uani 1 1 d .
N1 N 0.1646(10) 0.4737(4) 0.3822(17) 0.038(3) Uani 1 1 d .
N2 N 0.5078(9) 0.4512(4) 0.6552(17) 0.039(3) Uani 1 1 d .
N3 N 0.0583(10) 0.0838(4) 0.3751(17) 0.036(3) Uani 1 1 d .
N4 N 0.4055(10) 0.0701(4) 0.6189(17) 0.037(3) Uani 1 1 d .
C1 C 0.2025(11) 0.4357(5) 0.4446(17) 0.031(3) Uani 1 1 d .
C2 C 0.2443(9) 0.3869(5) 0.5112(16) 0.026(3) Uani 1 1 d .
C3 C 0.3557(11) 0.3802(5) 0.5964(18) 0.031(3) Uani 1 1 d .
C4 C 0.4367(11) 0.4214(5) 0.6290(19) 0.034(3) Uani 1 1 d .
C5 C 0.1174(11) 0.1165(4) 0.4309(17) 0.027(2) Uani 1 1 d .
C6 C 0.1891(10) 0.1602(4) 0.4956(16) 0.024(2) Uani 1 1 d .
C7 C 0.2998(12) 0.1556(4) 0.5736(18) 0.033(3) Uani 1 1 d .
C8 C 0.3564(10) 0.1074(5) 0.5969(17) 0.027(2) Uani 1 1 d .
O1 O 0.6617(10) 0.3362(4) 0.9879(17) 0.053(3) Uani 1 1 d .
O2 O 0.8426(9) 0.3392(4) 1.0846(16) 0.047(3) Uani 1 1 d .
N5 N 0.7756(8) 0.0732(3) 0.9011(14) 0.023(2) Uani 1 1 d .
N6 N 0.7520(10) 0.3158(4) 1.0375(14) 0.031(2) Uani 1 1 d .
C9 C 0.6777(10) 0.0581(4) 0.7862(18) 0.029(3) Uani 1 1 d .
H9A H 0.6075 0.0637 0.8238 0.035 Uiso 1 1 calc R
C10 C 0.6794(13) 0.0345(5) 0.6141(19) 0.038(3) Uani 1 1 d .
H10A H 0.6106 0.0245 0.5315 0.046 Uiso 1 1 calc R
C11 C 0.7820(13) 0.0255(4) 0.563(2) 0.037(3) Uani 1 1 d .
H11A H 0.7843 0.0092 0.4457 0.044 Uiso 1 1 calc R
C12 C 0.8828(12) 0.0406(4) 0.6857(19) 0.034(3) Uani 1 1 d .
H12A H 0.9540 0.0343 0.6526 0.041 Uiso 1 1 calc R
C13 C 0.8775(10) 0.0646(4) 0.8539(18) 0.028(3) Uani 1 1 d .
H13A H 0.9453 0.0752 0.9377 0.033 Uiso 1 1 calc R
C14 C 0.7729(11) 0.0991(4) 1.0856(17) 0.027(2) Uani 1 1 d .
H14A H 0.8419 0.0901 1.1814 0.032 Uiso 1 1 calc R
H14B H 0.7062 0.0872 1.1343 0.032 Uiso 1 1 calc R
C15 C 0.7668(10) 0.1559(4) 1.0609(16) 0.021(2) Uani 1 1 d .
C16 C 0.6660(10) 0.1810(4) 0.9928(18) 0.029(3) Uani 1 1 d .
H16A H 0.5988 0.1619 0.9508 0.035 Uiso 1 1 calc R
C17 C 0.6603(10) 0.2330(5) 0.9841(18) 0.029(3) Uani 1 1 d .
H17A H 0.5902 0.2498 0.9381 0.034 Uiso 1 1 calc R
C18 C 0.7597(11) 0.2604(4) 1.0443(16) 0.023(2) Uani 1 1 d .
C19 C 0.8620(11) 0.2371(4) 1.1081(17) 0.028(3) Uani 1 1 d .
H19A H 0.9295 0.2564 1.1441 0.033 Uiso 1 1 calc R
C20 C 0.8651(11) 0.1844(4) 1.1190(17) 0.028(3) Uani 1 1 d .
H20A H 0.9352 0.1678 1.1667 0.034 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'
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
S2 Au1 S1 93.22(13)
S2 Au1 S3 176.45(12)
S1 Au1 S3 90.33(12)
S2 Au1 S4 86.10(12)
S1 Au1 S4 176.77(12)
S3 Au1 S4 90.35(11)
C2 S1 Au1 101.4(4)
C3 S2 Au1 101.6(5)
C6 S3 Au1 103.2(4)
C7 S4 Au1 102.8(5)
N1 C1 C2 176.1(14)
C3 C2 C1 120.9(12)
C3 C2 S1 121.5(10)
C1 C2 S1 117.6(9)
C2 C3 C4 122.7(12)
C2 C3 S2 122.0(10)
C4 C3 S2 115.3(10)
N2 C4 C3 174.4(14)
N3 C5 C6 177.0(14)
C7 C6 C5 122.3(11)
C7 C6 S3 121.7(9)
C5 C6 S3 116.0(9)
C6 C7 C8 122.2(11)
C6 C7 S4 121.8(10)
C8 C7 S4 115.9(10)
N4 C8 C7 177.1(14)
C9 N5 C13 121.4(10)
C9 N5 C14 119.8(10)
C13 N5 C14 118.8(10)
O1 N6 O2 123.4(11)
O1 N6 C18 120.3(11)
O2 N6 C18 116.3(12)
N5 C9 C10 120.1(12)
N5 C9 H9A 119.9
C10 C9 H9A 119.9
C11 C10 C9 119.3(14)
C11 C10 H10A 120.3
C9 C10 H10A 120.3
C10 C11 C12 119.8(13)
C10 C11 H11A 120.1
C12 C11 H11A 120.1
C13 C12 C11 119.1(12)
C13 C12 H12A 120.4
C11 C12 H12A 120.4
N5 C13 C12 120.2(12)
N5 C13 H13A 119.9
C12 C13 H13A 119.9
N5 C14 C15 111.3(9)
N5 C14 H14A 109.4
C15 C14 H14A 109.4
N5 C14 H14B 109.4
C15 C14 H14B 109.4
H14A C14 H14B 108.0
C16 C15 C20 118.5(10)
C16 C15 C14 122.4(11)
C20 C15 C14 119.0(11)
C17 C16 C15 121.8(11)
C17 C16 H16A 119.1
C15 C16 H16A 119.1
C16 C17 C18 118.3(12)
C16 C17 H17A 120.9
C18 C17 H17A 120.9
C19 C18 C17 121.9(10)
C19 C18 N6 120.4(11)
C17 C18 N6 117.7(11)
C18 C19 C20 118.6(12)
C18 C19 H19A 120.7
C20 C19 H19A 120.7
C15 C20 C19 120.8(12)
C15 C20 H20A 119.6
C19 C20 H20A 119.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au1 S2 2.185(4)
Au1 S1 2.193(4)
Au1 S3 2.223(3)
Au1 S4 2.239(3)
S1 C2 1.730(13)
S2 C3 1.721(13)
S3 C6 1.735(12)
S4 C7 1.733(13)
N1 C1 1.154(17)
N2 C4 1.149(17)
N3 C5 1.138(16)
N4 C8 1.145(16)
C1 C2 1.429(17)
C2 C3 1.366(16)
C3 C4 1.449(18)
C5 C6 1.458(16)
C6 C7 1.340(19)
C7 C8 1.440(17)
O1 N6 1.200(15)
O2 N6 1.239(15)
N5 C9 1.351(15)
N5 C13 1.357(14)
N5 C14 1.490(14)
N6 C18 1.468(14)
C9 C10 1.381(18)
C9 H9A 0.9500
C10 C11 1.38(2)
C10 H10A 0.9500
C11 C12 1.40(2)
C11 H11A 0.9500
C12 C13 1.369(17)
C12 H12A 0.9500
C13 H13A 0.9500
C14 C15 1.512(15)
C14 H14A 0.9900
C14 H14B 0.9900
C15 C16 1.381(16)
C15 C20 1.393(17)
C16 C17 1.377(16)
C16 H16A 0.9500
C17 C18 1.388(17)
C17 H17A 0.9500
C18 C19 1.369(17)
C19 C20 1.394(16)
C19 H19A 0.9500
C20 H20A 0.9500
