Solid-State Spin Crossover of Ni(II) in a Bioinspired N3S2 Ligand Field
Huaibo Ma; Jeffrey L. Petersen; Victor G. Young; Gordon T. Yee; Michael P. Jensen; Journal of the American Chemical Society 133 (2011) 5644–5647; doi:10.1021/ja110890v

data_4105948
_publ_section_title
;
 Solid-State Spin Crossover of Ni(II) in a Bioinspired N3S2 Ligand Field
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5644
_journal_page_last               5647
_journal_paper_doi               10.1021/ja110890v
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C33 H34 B N7 Ni S2'
_chemical_formula_weight         662.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                90.556(1)
_cell_angle_beta                 102.357(1)
_cell_angle_gamma                116.994(1)
_cell_formula_units_Z            4
_cell_length_a                   12.1442(8)
_cell_length_b                   12.6611(9)
_cell_length_c                   25.0582(17)
_cell_measurement_reflns_used    7498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.31
_cell_volume                     3328.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23405
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.8657
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.344
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         14697
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+1.0868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                11612
_reflns_number_total             14697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja110890v_si_001.cif
_cod_data_source_block           mj23ccd
_cod_database_code               4105948