Paramagnetic-Diamagnetic Phase Transition Accompanied by Coordination Bond Formation-Dissociation in the Dithiolate Complex Na[Ni(pdt)2].2H2O
Shinya Takaishi; Nozomi Ishihara; Kazuya Kubo; Keiichi Katoh; Brian K. Breedlove; Hitoshi Miyasaka; Masahiro Yamashita; Inorganic Chemistry 50 (2011) 6405–6407; doi:10.1021/ic2003172

data_4325587
_publ_section_title
;
 Paramagnetic-Diamagnetic Phase Transition Accompanied by Coordination
 Bond Formation-Dissociation in the Dithiolate Complex Na[Ni(pdt)2].2H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6405
_journal_page_last               6407
_journal_paper_doi               10.1021/ic2003172
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C8 H4 N4 Na Ni O2 S4'
_chemical_formula_weight         398.09
_chemical_name_systematic
; 
 ? 
;
_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                 97.003(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.6988(5)
_cell_length_b                   15.2710(18)
_cell_length_c                   12.0272(15)
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     674.28(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5230
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.33
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_T_max  0.9026
_exptl_absorpt_correction_T_min  0.4211
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_description       needle
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0656P)^2^+0.2635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                1251
_reflns_number_total             1533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2003172_si_002_2.cif
_cod_data_source_block           NaNipdt_230K
_cod_database_code               4325587