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_4330180
_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            'C46 H49 Cu F6 Fe N11 O10 P'
_chemical_formula_weight         1180.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                70.362(15)
_cell_angle_beta                 75.446(14)
_cell_angle_gamma                73.149(14)
_cell_formula_units_Z            2
_cell_length_a                   13.1780(15)
_cell_length_b                   14.2581(18)
_cell_length_c                   14.809(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      55.9
_cell_measurement_theta_min      4.7
_cell_volume                     2471.3(6)
_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 0.921
_diffrn_measured_fraction_theta_max 0.921
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.1351
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24473
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         2.39
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.9409
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE XRED'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.074
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         11209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                5498
_reflns_number_total             11209
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic301122h_si_001_4.cif
_cod_data_source_block           sh415
_cod_original_cell_volume        2471.4(5)
_cod_database_code               4330180