Peculiar Magnetic Transition Behaviour Around 208 K in One-dimensional Nickel(III) Chain Complex [1-(4'-Vinylbenzyl)pyridinium][Ni(mnt)2] (mnt2‒ =Maleonitriledithiolate)
Dongbin Dang; Chunlin Ni; Yan Bai; Zhengfang Tian; Zhaoping Ni; Lili Wen; Qingjin Meng; Song Gao; Chemistry Letters 34 (2005) 680–; doi:10.1246/cl.2005.680

data_8000013
_publ_section_title
;
 Peculiar Magnetic Transition Behaviour Around 208 K in One-dimensional
 Nickel(III) Chain Complex [1-(4'-Vinylbenzyl)pyridinium][Ni(mnt)2]
 (mnt2-- \\db Maleonitriledithiolate)
;
_journal_issue                   5
_journal_name_full               'Chemistry Letters'
_journal_page_first              680
_journal_paper_doi               10.1246/cl.2005.680
_journal_volume                  34
_journal_year                    2005
_chemical_formula_moiety         'C14 H14 N, C8 N4 Ni S4'
_chemical_formula_sum            'C22 H14 N5 Ni S4'
_chemical_formula_weight         535.33
_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                 103.00(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.168(3)
_cell_length_b                   27.046(7)
_cell_length_c                   7.354(2)
_cell_measurement_reflns_used    822
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.347
_cell_measurement_theta_min      2.285
_cell_volume                     2358.1(11)
_computing_cell_refinement       'SMART(Bruker, 2000)'
_computing_data_collection       'SMART(Bruker, 2000)'
_computing_data_reduction        'SAINT(Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2000)'
_computing_publication_material  'SHELXTL(Bruker, 2000)'
_computing_structure_refinement  'SHELXTL(Bruker, 2000)'
_computing_structure_solution    'SHELXTL(Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0878
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10863
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Bruker, 2000)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0762
_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^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                2237
_reflns_number_total             4066
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8000013