The First (μ-Oxo)diferric Chain Complex: Structure and Magnetic Properties of [Fe2(tren)2(mtm)O]n(CF3SO3)nCln
Chang Seop Hong; Jinkwon Kim; Nam Hwi Hur; Youngkyu Do; Inorganic Chemistry 35 (1996) 5110–5111; doi:10.1021/ic9602097

data_4323887
_publ_section_title
;
 The First (\m-Oxo)diferric Chain Complex: Structure and Magnetic
 Properties of [Fe2(tren)2(mtm)O]n(CF3SO3)nCln
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5110
_journal_page_last               5111
_journal_paper_doi               10.1021/ic9602097
_journal_volume                  35
_journal_year                    1996
_chemical_formula_analytical     C19H42N8O8S3F3ClFe2
_chemical_formula_structural     C19H42N8O8S3F3ClFe2
_chemical_formula_sum            'C19 H42 Cl F3 Fe2 N8 O8 S3'
_chemical_formula_weight         810.94
_chemical_name_common            'Ferric Train'
_chemical_name_systematic
; 
 [Fe2(tren)2(mtm)O]n(CF3SO3)n(Cl)n
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.55(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.031(6)
_cell_length_b                   14.480(5)
_cell_length_c                   14.722(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3550(2)
_computing_cell_refinement       'IBM RS/6000'
_computing_data_collection       'IBM PC'
_computing_data_reduction        'IBM RS/6000'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'IBM RS/6000'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'MAC Science MXC3 diffractometer'
_diffrn_measurement_method       omega/2theta
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3484
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.135
_exptl_crystal_colour            dark_red_brown
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.189
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_obs   1.136
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_refine_ls_number_reflns         3310
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.136
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_obs          0.0896
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1276P)^2^+38.5826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2829
_refine_ls_wR_factor_obs         0.2258
_reflns_number_observed          2095
_reflns_number_total             3310
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9602097.cif
_cod_data_source_block           fi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1276P)^2^+38.5826P] 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^)+(0.1276P)^2^+38.5826P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3549.7(18)
_cod_database_code               4323887