Design of a magnetic bistability molecular system constructed by H-bonding and pi...pi-stacking interactions.
Ren, X. M.; Nishihara, S.; Akutagawa, T.; Noro, S.; Nakamura, T.; Inorganic chemistry 45 (2006) 2229–2234; doi:10.1021/ic051563k

data_4340238
_publ_section_title
;
 Design of a magnetic bistability molecular system constructed by
 H-bonding and pi...pi-stacking interactions.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2229
_journal_page_last               2234
_journal_paper_doi               10.1021/ic051563k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C22 H14 N10 Ni2 S8'
_chemical_formula_weight         792.33
_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                89.60(3)
_cell_angle_beta                 81.07(3)
_cell_angle_gamma                82.61(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4778(13)
_cell_length_b                   14.959(3)
_cell_length_c                   15.262(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1448.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23230
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.913
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0340P)^2^+1.1397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                5287
_reflns_number_total             6523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051563ksi20050912_101411.cif
_cod_data_source_block           beta293K
_cod_database_code               4340238