Reversible Single-Crystal-to-Single-Crystal Transformation from Achiral Antiferromagnetic Hexanuclears to a Chiral Ferrimagnetic Double Zigzag Chain
Yan-Juan Zhang; Tao Liu; Shinji Kanegawa; Osamu Sato; Journal of the American Chemical Society 131 (2009) 7942–7943; doi:10.1021/ja901539y

data_4104532
_publ_section_title
;
 Reversible Single-Crystal-to-Single-Crystal Transformation from Achiral
 Antiferromagnetic Hexanuclears to a Chiral Ferrimagnetic Double Zigzag
 Chain
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7942
_journal_page_last               7943
_journal_paper_doi               10.1021/ja901539y
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C24 H20 B2 Fe3 N18 O'
_chemical_formula_weight         765.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 120.320(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.9803(3)
_cell_length_b                   14.3748(2)
_cell_length_c                   13.3242(2)
_cell_measurement_reflns_used    2608
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      3.0088
_cell_measurement_theta_min      25.02
_cell_volume                     3634.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.81
_diffrn_measured_fraction_theta_max 0.81
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtintegrate.ref
_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  0.1001
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4875
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(8)
_refine_ls_extinction_coef       0.0043(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         2916
_refine_ls_number_restraints     673
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.1218
_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^)+(0.1959P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2900
_refine_ls_wR_factor_ref         0.3389
_reflns_number_gt                1575
_reflns_number_total             2916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901539y_si_004.cif
_cod_data_source_block           2
_cod_original_cell_volume        3634.1(1)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4104532