Spin Crossover by Encapsulation
Kosuke Ono; Michito Yoshizawa; Munetaka Akita; Tatsuhisa Kato; Yoshihide Tsunobuchi; Shin-ichi Ohkoshi; Makoto Fujita; Journal of the American Chemical Society 131 (2009) 2782–2783; doi:10.1021/ja8089894

data_4103982
_publ_contact_author_address
' Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, Japan'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_contact_author_name        'Makoto Fujita'
_publ_section_title
;
 Spin Crossover by Encapsulation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2782
_journal_page_last               2783
_journal_paper_doi               10.1021/ja8089894
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C114 H224 N46 Ni2 O74 Pd6'
_chemical_formula_weight         4179.21
_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                 107.203(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.623(3)
_cell_length_b                   36.669(6)
_cell_length_c                   26.997(5)
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.26
_cell_volume                     17611(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker XSHELL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  'focusing mirror'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            153368
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_correction_T_min  0.8390
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.864
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2188
_refine_ls_number_reflns         42820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+41.0853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                29197
_reflns_number_total             42820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8089894_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        17612(5)
_cod_database_code               4103982