Redox-Active Ferrocene as a Tuning Functionality for Magnetic Superexchange Interactions of Bis(oxamato) Type Complexes
Abdulmalic, Mohammad A.; Aliabadi, Azar; Petr, Andreas Kurt; Krupskaya, Yulia; Kataev, Vladislav; Büchner, Bernd; Hahn, Torsten; Kortus, Jens; Yéche, Nicolas; Klauss, Hans-Henning; Rüffer, Tobias; Organometallics 32 (2013) 5988–; doi:10.1021/om4005115

data_4081564
_publ_section_title
;
 Redox-Active Ferrocene as a Tuning Functionality for Magnetic
 Superexchange Interactions of Bis(oxamato) Type Complexes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5988
_journal_paper_doi               10.1021/om4005115
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety
'C15 H11 Cu Fe N3 O5, 2(C16 H36 N), 0.5(C H4 O), 0.5(H2 O)'
_chemical_formula_sum            'C47.5 H86 Cu Fe N5 O6'
_chemical_formula_weight         942.60
_chemical_name_systematic
;
 ?
;
_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                89.530(2)
_cell_angle_beta                 86.915(2)
_cell_angle_gamma                88.074(2)
_cell_formula_units_Z            4
_cell_length_a                   13.4043(3)
_cell_length_b                   15.4356(4)
_cell_length_c                   24.2860(6)
_cell_measurement_reflns_used    20098
_cell_measurement_temperature    110
_cell_measurement_theta_max      24.9995
_cell_measurement_theta_min      3.0073
_cell_volume                     5014.6(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w 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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38740
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  5
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1166
_refine_ls_number_reflns         17535
_refine_ls_number_restraints     301
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                12543
_reflns_number_total             17535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4005115_si_004.cif
_cod_data_source_block           abdul112_=_6A
_cod_depositor_comments
;

2026-05-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C95 H172 Cu2 Fe2 N10 O12'
_cod_original_formula_weight         1885.21
_cod_original_formula_moiety
'2(C15 H11 Cu Fe N3 O5), 4(C16 H36 N), C H4 O,'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081564