Reversible Switching of a Cobalt Complex by Thermal, Pressure, and Electrochemical Stimuli: Abrupt, Complete, Hysteretic Spin Crossover
Matthew G. Cowan; Juan Olguín; Suresh Narayanaswamy; Jeffery L. Tallon; Sally Brooker; Journal of the American Chemical Society 134 (2012) 2892–2894; doi:10.1021/ja208429u

data_4117449
_publ_section_title
;
 Reversible Switching of a Cobalt Complex by Thermal, Pressure, and
 Electrochemical Stimuli: Abrupt, Complete, Hysteretic Spin Crossover
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2892
_journal_page_last               2894
_journal_paper_doi               10.1021/ja208429u
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C20 H12 Co N10 O4'
_chemical_formula_sum            'C20 H12 Co N10 O4'
_chemical_formula_weight         515.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
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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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.795(2)
_cell_length_b                   8.795
_cell_length_c                   27.918(9)
_cell_measurement_reflns_used    1662
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.5175
_cell_measurement_theta_min      2.428
_cell_volume                     2159.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_diffrn_measurement_method       '\f and \w 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  0.0944
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            10535
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_correction_T_min  0.7886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE(Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0736P)^2^+1.6490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                851
_reflns_number_total             1109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208429u_si_001.cif
_cod_data_source_block           mgc579
_cod_original_cell_volume        2159.5(10)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4117449