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.
Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.; The journal of physical chemistry. B 110 (2006) 7671–7677; doi:10.1021/jp0556106

data_1505719
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0000P)^2^+64.1983P] where P=(Fo^2^+2Fc^2^)/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