Synthesis, Structure, and Magnetic Properties of Tetranuclear Cubane-like and Chain-like Iron(II) Complexes Based on the N4O Pentadentate Dinucleating Ligand 1,5-Bis[(2-pyridylmethyl)amino]pentan-3-ol
Juan M. Clemente-Juan; Christine Mackiewicz; Marc Verelst; Françoise Dahan; Azzedine Bousseksou; Yiannis Sanakis; Jean-Pierre Tuchagues; Inorganic Chemistry 41 (2002) 1478–1491; doi:10.1021/ic010787+

data_4327497
_publ_contact_author
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         Prof. Jean-Pierre Tuchagues
         Laboratoire de Chimie de Coordination du CNRS
         205 Route de Narbonne
         31077 Toulouse Cedex 4
         France
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_publ_contact_author_email       tuchague@lcc-toulouse.fr
_publ_contact_author_fax         '(33) 0561553003'
_publ_contact_author_phone       '(33) 0561333154'
_publ_section_title
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 Synthesis, Structure, and Magnetic Properties of Tetranuclear Cubane-like
 and Chain-like Iron(II) Complexes Based on the N4O Pentadentate
 Dinucleating Ligand 1,5-Bis[(2-pyridylmethyl)amino]pentan-3-ol
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1478
_journal_page_last               1491
_journal_paper_doi               10.1021/ic010787+
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C31 H45 Fe4 N7 O10 S2'
_chemical_formula_weight         963.26
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.441(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.9165(17)
_cell_length_b                   21.1001(12)
_cell_length_c                   21.2617(19)
_cell_measurement_temperature    180(2)
_cell_volume                     8652.7(12)
_computing_cell_refinement       'STOE-IPDS software (Stoe, 2.87, 1997)'
_computing_data_collection       'STOE-IPDS software (Stoe, 2.87, 1997)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.497
_diffrn_measured_fraction_theta_max 0.497
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Imaging Plate Detector System'
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27944
_diffrn_reflns_theta_full        24.19
_diffrn_reflns_theta_max         24.19
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Oranged-Red
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         6909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                4146
_reflns_number_total             6909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0107872B_2.cif
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4327497