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_4102374
_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_moiety         '(C38 H50 N2 O4 Co), 0.5(C7 H16)'
_chemical_formula_sum            'C41.5 H58 Co N2 O4'
_chemical_formula_weight         707.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.838(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.463(2)
_cell_length_b                   9.266(2)
_cell_length_c                   22.165(5)
_cell_measurement_reflns_used    5624
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.87
_cell_volume                     2141.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31221
_diffrn_reflns_theta_full        28.58
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_correction_T_min  0.8305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Blessing, R. Acta Cryst. (1995) A51 33-38.
  Sheldrick, G.  SADABS (Version 2.10) Bruker/Siemens area
  detector absorption and other corrections, University of
  Gottingen, Germany 2003.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         5371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0540P)^2^+2.1898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                4390
_reflns_number_total             5371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja101957c_si_005.cif
_cod_data_source_block           sbsd
_cod_original_formula_sum        'C41.50 H58 Co N2 O4'
_cod_database_code               4102374