Bidirectional photoswitching of magnetic properties at room temperature: ligand-driven light-induced valence tautomerism
Witt, Alexander; Heinemann, Frank W.; Khusniyarov, Marat M.; Chem. Sci. 6 (2015) 4599–; doi:10.1039/C5SC00130G

data_1519926
_publ_section_title
;
 Bidirectional photoswitching of magnetic properties at room temperature:
 ligand-driven light-induced valence tautomerism
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              4599
_journal_paper_doi               10.1039/C5SC00130G
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C54 H62 Co N2 O4'
_chemical_formula_sum            'C54 H62 Co N2 O4'
_chemical_formula_weight         861.99
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical    Air-sensitive
_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
_audit_update_record
;
2014-11-07 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                101.316(2)
_cell_angle_beta                 101.9532(17)
_cell_angle_gamma                103.7626(17)
_cell_formula_units_Z            2
_cell_length_a                   10.6748(4)
_cell_length_b                   11.9906(5)
_cell_length_c                   19.6875(8)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.30
_cell_volume                     2313.24(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75386
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             918
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         11179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0416P)^2^+1.0909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                9566
_reflns_number_total             11179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc00130g2.cif
_cod_data_source_block           aw1402_120k
_cod_depositor_comments
'Adding full bibliography for 1519926--1519929.cif.'
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519926