Magnetic Bistability and Single-Crystal-to-Single-Crystal Transformation Induced by Guest Desorption
Masayuki Nihei; Lingqin Han; Hiroki Oshio; Journal of the American Chemical Society 129 (2007) 5312–5313; doi:10.1021/ja069120i

data_4109349
_publ_section_title
;
 Magnetic Bistability and Single-Crystal-to-Single-Crystal Transformation
 Induced by Guest Desorption
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5312
_journal_page_last               5313
_journal_paper_doi               10.1021/ja069120i
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C50 H34 B2 F8 Fe3 N10 O'
_chemical_formula_weight         1132.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 126.569(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.42(2)
_cell_length_b                   12.686(12)
_cell_length_c                   20.653(19)
_cell_measurement_temperature    293(2)
_cell_volume                     5349(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15348
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_correction_T_min  0.8442
_exptl_absorpt_correction_type   emprical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.1135
_refine_ls_shift/su_max          1.501
_refine_ls_shift/su_mean         0.080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3457
_refine_ls_wR_factor_ref         0.3845
_reflns_number_gt                3139
_reflns_number_total             5886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja069120isi20070103_122300.cif
_cod_data_source_block           Et2O_300K
_cod_original_cell_volume        5350(8)
_cod_database_code               4109349