Achiral single molecule magnet and chiral single chain magnet.
Hoshino, Norihisa; Sekine, Yoshihiro; Nihei, Masayuki; Oshio, Hiroki; Chemical communications (Cambridge, England) 46 (2010) 6117–6119; doi:10.1039/c0cc00184h

data_7113032
_publ_section_title
;
 Achiral single molecule magnet and chiral single chain magnet.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6117
_journal_page_last               6119
_journal_paper_doi               10.1039/c0cc00184h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety
'(C88 H72 B2 Fe2 N26 Ni2 2+), 2(F6 P -), 4(C2 H3 N), H2 O'
_chemical_formula_sum            'C96 H86 B2 F12 Fe2 N30 Ni2 O P2'
_chemical_formula_weight         2216.63
_chemical_name_systematic
; 
 [Fe(III)2Ni(II)2(CN)6(tp)2((R)-pabn))((S)-pabn)](PF6)2.H2O.4CH3CN
;
_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                101.840(6)
_cell_angle_beta                 92.846(6)
_cell_angle_gamma                100.063(6)
_cell_formula_units_Z            1
_cell_length_a                   9.212(4)
_cell_length_b                   13.535(6)
_cell_length_c                   20.115(9)
_cell_measurement_reflns_used    1743
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      19.007
_cell_measurement_theta_min      2.254
_cell_volume                     2407.4(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.2225
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9735
_diffrn_reflns_theta_full        24.15
_diffrn_reflns_theta_max         24.15
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9239
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         7406
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.0854
_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^)+(0.1262P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2614
_reflns_number_gt                3503
_reflns_number_total             7406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00184h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2407.5(18)
_cod_database_code               7113032