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_4325586
_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
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_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                 90.353(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.299(2)
_cell_length_b                   12.154(4)
_cell_length_c                   14.759(4)
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1309.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10233
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    2.154
_exptl_absorpt_correction_T_max  0.8999
_exptl_absorpt_correction_T_min  0.4121
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_description       needle
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0285P)^2^+5.0626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                2642
_reflns_number_total             2977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2003172_si_002_1.cif
_cod_data_source_block           NaNipdt_210K
_cod_original_cell_volume        1309.3(6)
_cod_database_code               4325586