Two spin-peierls-like compounds exhibiting divergent structural features, lattice compression, and expansion in the low- temperature phase.
Tian, Zhengfang; Duan, Haibao; Ren, Xiaoming; Lu, Changsheng; Li, Yizhi; Song, You; Zhu, Huizhen; Meng, Qingjin; The journal of physical chemistry. B 113 (2009) 8278–8283; doi:10.1021/jp8100333

data_1516401
_publ_section_title
;
 Two spin-peierls-like compounds exhibiting divergent structural features,
 lattice compression, and expansion in the low- temperature phase.
;
_journal_issue                   24
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              8278
_journal_page_last               8283
_journal_paper_doi               10.1021/jp8100333
_journal_volume                  113
_journal_year                    2009
_chemical_formula_sum            'C21 H15 N6 Ni S4'
_chemical_formula_weight         538.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                91.557(4)
_cell_angle_beta                 92.682(4)
_cell_angle_gamma                104.625(6)
_cell_formula_units_Z            4
_cell_length_a                   7.311(3)
_cell_length_b                   12.252(5)
_cell_length_c                   28.680(11)
_cell_measurement_temperature    291(2)
_cell_volume                     2481.0(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20975
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.71
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.7716
_exptl_absorpt_correction_T_min  0.7262
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.088
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0717
_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/[\s^2^(Fo^2^)+(0.1100P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                6932
_reflns_number_total             9732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp8100333_si_004.cif
_cod_data_source_block           zz
_cod_database_code               1516401