A new quasi-1D spin system with spin transition exhibiting novel CN...pi interactions.
Tian, Zhengfang; Ren, Xiaoming; Li, Yizhi; Song, You; Meng, Qingjin; Inorganic chemistry 46 (2007) 8102–8104; doi:10.1021/ic700758c

data_4333341
_publ_section_title
;
 A new quasi-1D spin system with spin transition exhibiting novel CN...pi
 interactions.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8102
_journal_page_last               8104
_journal_paper_doi               10.1021/ic700758c
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C16 H11 N6 Ni S4'
_chemical_formula_weight         474.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.004(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.910(7)
_cell_length_b                   17.789(14)
_cell_length_c                   14.957(12)
_cell_measurement_temperature    291(2)
_cell_volume                     2073(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11081
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.7373
_exptl_absorpt_correction_T_min  0.6872
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0477P)^2^+2.9111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                3178
_reflns_number_total             4061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700758csup1.cif
_cod_data_source_block           261130b
_cod_depositor_comments
'Adding full bibliography for 4333341--4333342.cif.'
_cod_database_code               4333341