Goldilocks Effect in Magnetic Bistability: Remote Substituent Modulation and Lattice Control of Photoinduced Valence Tautomerism and Light-Induced Thermal Hysteresis
R. D. Schmidt; D. A. Shultz; J. D. Martin; P. D. Boyle; Journal of the American Chemical Society 132 (2010) 6261–6273; doi:10.1021/ja101957c

data_4102375
_publ_section_title
;
 Goldilocks Effect in Magnetic Bistability: Remote Substituent Modulation
 and Lattice Control of Photoinduced Valence Tautomerism and Light-Induced
 Thermal Hysteresis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6261
_journal_page_last               6273
_journal_paper_doi               10.1021/ja101957c
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C54 H64 Co N4 O4'
_chemical_formula_weight         892.02
_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                 91.239(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.3071(7)
_cell_length_b                   21.9836(11)
_cell_length_c                   7.3680(3)
_cell_measurement_reflns_used    8405
_cell_measurement_temperature    110
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.82
_cell_volume                     2478.8(2)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0953
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            27977
_diffrn_reflns_theta_full        20.08
_diffrn_reflns_theta_max         22.74
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_correction_T_min  0.9397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+2.3584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                2007
_reflns_number_total             3151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja101957c_si_006.cif
_cod_data_source_block           x10029
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4102375