Ferroelectric Heterobimetallic Clusters with Ferromagnetic Interactions
Cai-Feng Wang; Zhi-Guo Gu; Xiao-Mei Lu; Jing-Lin Zuo; Xiao-Zeng You; Inorganic Chemistry 47 (2008) 7957–7959; doi:10.1021/ic801049e

data_4306129
_publ_contact_author_address
;
   Coordination Chemistry Institute and the State Key Laboratory of 
   Coordination Chemistry, Nanjing University, 
   Nanjing 210093, P. R.China          
;
_publ_contact_author_email       zuojl@nju.edu.cn
_publ_contact_author_fax         '86 25 83314502'
_publ_contact_author_name        'Prof. Jing-Lin Zuo'
_publ_contact_author_phone       '86 25 83593893'
_publ_section_title
;
Ferroelectric Heterobimetallic Clusters with Ferromagnetic Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7957
_journal_page_last               7959
_journal_paper_doi               10.1021/ic801049e
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C38 H52 B2 Fe2 N22 Ni'
_chemical_formula_weight         1009.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 103.817(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1464(14)
_cell_length_b                   27.001(4)
_cell_length_c                   9.9620(15)
_cell_measurement_reflns_used    7589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.265
_cell_measurement_theta_min      2.236
_cell_volume                     2389.0(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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12960
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.8107
_exptl_absorpt_correction_T_min  0.7878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8002
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                7776
_reflns_number_total             8002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801049e_si_002_1.cif
_cod_data_source_block           p21
_cod_original_cell_volume        2389.1(6)
_cod_original_sg_symbol_Hall     P2yb
_cod_database_code               4306129