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_4330177
_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            'C41 H48 B Cu F4 Fe N10 O11'
_chemical_formula_weight         1063.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.547(3)
_cell_length_b                   8.7751(18)
_cell_length_c                   36.276(7)
_cell_measurement_reflns_used    6750
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      47.4
_cell_measurement_theta_min      3.8
_cell_volume                     4582.3(16)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1589
_diffrn_reflns_av_sigmaI/netI    0.2262
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            28591
_diffrn_reflns_theta_full        24.24
_diffrn_reflns_theta_max         24.24
_diffrn_reflns_theta_min         1.94
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       plates
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.701
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         7320
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.712
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                3065
_reflns_number_total             7320
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic301122h_si_001_1.cif
_cod_data_source_block           sh6a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4330177