A low-dimensional molecular spin system with two steps of magnetic transitions and liquid crystal property.
Duan, Hai-Bao; Ren, Xiao-Ming; Shen, Lin-Jiang; Jin, Wan-Qin; Meng, Qing-Jin; Tian, Zheng-Fang; Zhou, Shi-Ming; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3622–3630; doi:10.1039/c0dt01704c

data_7015538
_publ_section_title
;
 A low-dimensional molecular spin system with two steps of magnetic
 transitions and liquid crystal property.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3622
_journal_page_last               3630
_journal_paper_doi               10.1039/c0dt01704c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C19 H19 N6 Ni S4'
_chemical_formula_weight         518.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 96.193(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.4980(3)
_cell_length_b                   20.5770(14)
_cell_length_c                   13.6962(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1260.26(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1143
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    4.348
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             534
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0010(8)
_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   1.435
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.435
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.310
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                246
_reflns_number_total             247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01704c.txt
_cod_data_source_block           trapped-phase293K
_cod_original_cell_volume        1260.24(15)
_cod_database_code               7015538