Molecule-Based Valence Tautomeric Bistability Synchronized with a Macroscopic Crystal-Melt Phase Transition
Daisuke Kiriya; Ho-Chol Chang; Susumu Kitagawa; Journal of the American Chemical Society 130 (2008) 5515–5522; doi:10.1021/ja711268u

data_4107709
_publ_contact_author_address
;
Department of Synthetic Chemistry and Biological Chemistry
Graduate School of Engineering
Kyoto University
Katsura
Nishikyo-ku
Kyoto
615-8510
Japan
;
_publ_contact_author_email       chang@sbchem.kyoto-u.ac.jp
_publ_contact_author_fax         +81-75-383-2732
_publ_contact_author_name        'Ho-Chol Chang'
_publ_contact_author_phone       +81-75-383-2733
_publ_section_title
;
 Molecule-Based Valence Tautomeric Bistability Synchronized with a
 Macroscopic Crystal-Melt Phase Transition
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5515
_journal_page_last               5522
_journal_paper_doi               10.1021/ja711268u
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C106 H186 Co N2 O8'
_chemical_formula_weight         1675.50
_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                85.803(13)
_cell_angle_beta                 77.468(15)
_cell_angle_gamma                86.421(13)
_cell_formula_units_Z            1
_cell_length_a                   10.239(5)
_cell_length_b                   11.233(7)
_cell_length_c                   23.234(13)
_cell_measurement_temperature    213(2)
_cell_volume                     2599(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32960
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.9578
_exptl_absorpt_correction_T_min  0.8121
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       Plate
_exptl_crystal_F_000             927
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.479
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0896P)^2^+1.6780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                7605
_reflns_number_total             9130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja711268u-file003.cif
_cod_data_source_block           CoC17Opy
_cod_original_cell_volume        2599(2)
_cod_database_code               4107709