Assembling chirality into magnetic nanowires: cyano-bridged iron(III)-nickel(II) chains exhibiting slow magnetization relaxation and ferroelectricity.
Wang, Cai-Feng; Li, Dong-Ping; Chen, Xin; Li, Xiao-Ming; Li, Yi-Zhi; Zuo, Jing-Lin; You, Xiao-Zeng; Chemical communications (Cambridge, England)  (2009) 6940–6942; doi:10.1039/b916637h

data_7105048
_publ_section_title
;
 Assembling chirality into magnetic nanowires: cyano-bridged
 iron(III)-nickel(II) chains exhibiting slow magnetization relaxation
 and ferroelectricity.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6940
_journal_page_last               6942
_journal_paper_doi               10.1039/b916637h
_journal_year                    2009
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C60 H104 B2 Fe2 N30 Ni3, 4(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C60 H108 B2 Cl4 Fe2 N30 Ni3 O18'
_chemical_formula_weight         1989.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                116.5840(10)
_cell_angle_beta                 103.726(3)
_cell_angle_gamma                99.945(2)
_cell_formula_units_Z            1
_cell_length_a                   13.9984(12)
_cell_length_b                   14.177(3)
_cell_length_c                   14.8798(18)
_cell_measurement_reflns_used    1653
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.25
_cell_volume                     2429.6(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13158
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.7879
_exptl_absorpt_correction_T_min  0.7449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Red-brown
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         11158
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0528
_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^)+(0.04P)^2^+1.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                9092
_reflns_number_total             11158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916637h.txt
_cod_data_source_block           71031am
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7105048