Syntheses, Structures, and Properties of Trinuclear Complexes [M(bpca)2{M'(hfac)2}2], Constructed with the Complexed Bridging Ligand [M(bpca)2] [M, M' = Ni(II), Mn(II); Cu(II), Mn(II); Fe(II), Mn(II); Ni(II), Fe(II); and Fe(II), Fe(II); Hbpca = Bis(2-pyridylcarbonyl)amine, Hhfac = Hexafluoroacetylacetone]
Asako Kamiyama; Tomoko Noguchi; Takashi Kajiwara; Tasuku Ito; Inorganic Chemistry 41 (2002) 507–512; doi:10.1021/ic010731f

data_4317488
_publ_section_title
;
 Syntheses, Structures, and Properties of Trinuclear Complexes
 [M(bpca)2{M'(hfac)2}2], Constructed with the Complexed Bridging Ligand
 [M(bpca)2] [M, M' = Ni(II), Mn(II); Cu(II), Mn(II); Fe(II), Mn(II);
 Ni(II), Fe(II); and Fe(II), Fe(II); Hbpca = Bis(2-pyridylcarbonyl)amine,
 Hhfac = Hexafluoroacetylacetone]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              507
_journal_page_last               512
_journal_paper_doi               10.1021/ic010731f
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C44 H20 F28 Fe2 N6 Ni O12'
_chemical_formula_weight         1527.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5975(8)
_cell_length_b                   16.5975(8)
_cell_length_c                   18.8733(12)
_cell_measurement_reflns_used    7410
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.63
_cell_volume                     5199.2(5)
_computing_cell_refinement       'SMART & SAINT(Bruker, 1998)'
_computing_data_collection       'SMART(Bruker, 1998)'
_computing_data_reduction        'SAINT(Bruker, 1998)'
_computing_molecular_graphics    'teXsan(MSC, Rigaku, 1998)'
_computing_publication_material  'SMART(Bruker, 1998)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'DIRDIF94 (Beurskens et al., 1994)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.1079
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36773
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.322564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.54(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         11734
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0881P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                7081
_reflns_number_total             11734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010731f_4.cif
_cod_data_source_block           NiFe2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317488