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_4105949
_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_moiety         'C33 H34 B N7 Ni S2'
_chemical_formula_sum            'C33 H34 B N7 Ni S2'
_chemical_formula_weight         662.31
_chemical_name_common            mj23ccd
_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                91.034(1)
_cell_angle_beta                 101.353(1)
_cell_angle_gamma                116.788(1)
_cell_formula_units_Z            4
_cell_length_a                   12.0040(12)
_cell_length_b                   12.5359(12)
_cell_length_c                   24.678(2)
_cell_measurement_reflns_used    2868
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.23
_cell_volume                     3225.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            38246
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.8027
_exptl_absorpt_correction_T_min  0.7492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       Block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.559
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         14519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+2.8170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                11726
_reflns_number_total             14519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja110890v_si_002.cif
_cod_data_source_block           mj23ccd
_cod_database_code               4105949