Rearrangement of the Tris(2-pyridylthio)methanido Ligand in an Iron(II) Complex Containing an Fe-C Bond
Partha Halder; Tapan Kanti Paine; Inorganic Chemistry 50 (2011) 708–710; doi:10.1021/ic101913p

data_4324350
_publ_section_title
;
 Rearrangement of the Tris(2-pyridylthio)methanido Ligand in an Iron(II)
 Complex Containing an Fe-C Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              708
_journal_page_last               710
_journal_paper_doi               10.1021/ic101913p
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C23 H18 Cl2 F3 Fe N4 O3 S5'
_chemical_formula_weight         742.46
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 101.507(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7123(15)
_cell_length_b                   11.1622(14)
_cell_length_c                   21.735(3)
_cell_measurement_reflns_used    6370
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.18
_cell_volume                     2784.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'murcury 1.2.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_max         27.00
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_exptl_absorpt_correction_T_max  0.9440
_exptl_absorpt_correction_T_min  0.8089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.19
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.647
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_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     370
_refine_ls_number_reflns         6058
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_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.8421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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_cod_database_code               4324350