Cyanide-Bridged FeIII-CuIIComplexes: Jahn-Teller Isomerism and Its Influence on the Magnetic Properties
Mihail Atanasov; Peter Comba; Stefan Helmle; Inorganic Chemistry 51 (2012) 9357–9368; doi:10.1021/ic301122h

data_4330179
_publ_contact_author_address
;Prof Peter Comba
Anorganisch-Chemisches Institut
Universit\"at Heidelberg
Im Neuenheimer Feld 270
69120 Heidelberg
Germany
;
_publ_contact_author_email       Peter.Comba@aci.uni-heidelberg.de
_publ_contact_author_fax         '++49 6221 546617'
_publ_contact_author_name        'Prof. Peter Comba'
_publ_contact_author_phone       '++49 6221 548453'
_publ_section_title
;
 Cyanide-Bridged FeIII-CuIIComplexes: Jahn-Teller Isomerism and Its
 Influence on the Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9357
_journal_page_last               9368
_journal_paper_doi               10.1021/ic301122h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C62 H51 Cu Fe2 N19 O10'
_chemical_formula_weight         1397.46
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_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                110.874(16)
_cell_angle_beta                 100.658(15)
_cell_angle_gamma                99.645(16)
_cell_formula_units_Z            2
_cell_length_a                   14.0723(17)
_cell_length_b                   15.553(2)
_cell_length_c                   16.878(2)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      55.8
_cell_measurement_theta_min      4.2
_cell_volume                     3280.6(9)
_computing_cell_refinement       'STOE XCELL'
_computing_data_collection       'STOE EXPOSE'
_computing_data_reduction        XRED
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       'image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1261
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.9495
_exptl_absorpt_correction_T_min  0.8867
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE XRED'
_exptl_crystal_colour            greenish
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_exptl_crystal_description       plates
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_exptl_crystal_size_min          0.081
_refine_diff_density_max         1.087
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_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         14738
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1437
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic301122h_si_001_3.cif
_cod_data_source_block           sh28
_cod_original_cell_volume        3280.6(8)
_cod_database_code               4330179