Synthesis, structure, magnetic properties and theoretical calculations of methoxy bridged dinuclear iron(iii) complex with hydrazone based O,N,N-donor ligand.
Bikas, Rahman; Hosseini-Monfared, Hassan; Zoppellaro, Giorgio; Herchel, Radovan; Tucek, Jiri; Owczarzak, Anita M.; Kubicki, Maciej; Zboril, Radek; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2803–2812; doi:10.1039/c2dt31751f

data_7020721
_publ_section_title
;
 Synthesis, structure, magnetic properties and theoretical calculations of
 methoxy bridged dinuclear iron(iii) complex with hydrazone based
 O,N,N-donor ligand.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2803
_journal_page_last               2812
_journal_paper_doi               10.1039/c2dt31751f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C38 H32 Cl2 Fe2 N8 O4, C H4 O'
_chemical_formula_sum            'C39 H36 Cl2 Fe2 N8 O5'
_chemical_formula_weight         879.36
_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                91.921(2)
_cell_angle_beta                 104.190(2)
_cell_angle_gamma                97.509(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9949(3)
_cell_length_b                   10.7974(3)
_cell_length_c                   19.3657(5)
_cell_measurement_reflns_used    5930
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.1858
_cell_measurement_theta_min      2.9828
_cell_volume                     2004.10(10)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '/w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19639
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.507
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0865P)^2^+1.1973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                5745
_reflns_number_total             7767
_reflns_threshold_expression     >2\s(I)
_cod_depositor_comments
;

2018-11-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C78 H72 Cl4 Fe4 N16 O10'
_cod_original_formula_weight         1758.72
_cod_original_formula_moiety         '2(C38 H32 Cl2 Fe2 N8 O4), 2(C H4 O)'
_cod_original_formula_units_Z            1
_cod_data_source_file            c2dt31751f.txt
_cod_data_source_block           b104_5
_cod_database_code               7020721