Hexanuclear Fe(III)(2)Co(III)(2)M(II)(2) (M = Cu, Ni, Mn) clusters based on Kläui's tripodal ligand and tricyanometalates: syntheses, structures and magnetic properties.
Kang, Ling-Chen; Yao, Min-Xia; Chen, Xin; Li, Yi-Zhi; Song, You; Zuo, Jing-Lin; You, Xiao-Zeng; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2204–2212; doi:10.1039/c0dt00954g

data_7014556
_publ_section_title
;
 Hexanuclear Fe(III)(2)Co(III)(2)M(II)(2) (M = Cu, Ni, Mn) clusters
 based on Kl\"aui's tripodal ligand and tricyanometalates: syntheses,
 structures and magnetic properties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2204
_journal_page_last               2212
_journal_paper_doi               10.1039/c0dt00954g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C64 H94 B2 Co2 Cu2 Fe2 N22 O18 P6, 4(C H4 O), H2 O'
_chemical_formula_sum            'C68 H112 B2 Co2 Cu2 Fe2 N22 O23 P6'
_chemical_formula_weight         2169.90
_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                70.254(4)
_cell_angle_beta                 86.355(4)
_cell_angle_gamma                74.224(4)
_cell_formula_units_Z            1
_cell_length_a                   11.660(3)
_cell_length_b                   14.156(4)
_cell_length_c                   16.840(5)
_cell_measurement_temperature    291(2)
_cell_volume                     2516.4(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12627
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.2854
_exptl_absorpt_correction_T_min  0.2412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,2000; Bruker'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1122.0
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         8728
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0733
_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^)+(0.1374P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2246
_reflns_number_gt                5099
_reflns_number_total             8728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00954G.TXT
_cod_data_source_block           2
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
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_cod_database_code               7014556