Structural and Magnetic Characterization of a μ-1,5-Dicyanamide-Bridged Iron Basic Carboxylate [Fe3O(O2C(CH3)3)6] 1D Chain
Pablo Alborés; Eva Rentschler; Inorganic Chemistry 47 (2008) 7960–7962; doi:10.1021/ic801113d

data_4306273
_publ_contact_author_address
;Institute of Inorganic and Analytical Chemistry
University of Mainz
Mainz
Germany
D-55128
;
_publ_contact_author_email       albores@uni-mainz.de
_publ_contact_author_fax         '+49 6131 / 39-23922'
_publ_contact_author_name        'Dr.Pablo Albores'
_publ_contact_author_phone       '+49 6131 / 39-25377'
_publ_section_title
;
Structural and Magnetic Characterization of a \m-1,5-Dicyanamide-Bridged
Iron Basic Carboxylate [Fe3O(O2C(CH3)3)6] 1D Chain
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7960
_journal_page_last               7962
_journal_paper_doi               10.1021/ic801113d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C40 H74 Fe3 N3 O16'
_chemical_formula_weight         1020.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.461(7)
_cell_length_b                   19.034(9)
_cell_length_c                   20.510(10)
_cell_measurement_temperature    173(2)
_cell_volume                     5645(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.3249
_diffrn_reflns_av_sigmaI/netI    0.3056
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54191
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.772
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6922
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.2385
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                1988
_reflns_number_total             6922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801113d_si_001_1.cif
_cod_data_source_block           2
_cod_original_cell_volume        5645(8)
_cod_database_code               4306273