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_4324349
_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            'C22 H16 F3 Fe N4 O3 S5'
_chemical_formula_weight         657.54
_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                97.4360(10)
_cell_angle_beta                 94.2590(10)
_cell_angle_gamma                92.1010(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9779(5)
_cell_length_b                   10.8480(6)
_cell_length_c                   13.2027(8)
_cell_measurement_reflns_used    5836
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.27
_cell_measurement_theta_min      2.28
_cell_volume                     1270.11(13)
_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       'phi and omega scans'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11995
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_correction_T_min  0.8570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.484
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0952P)^2^+2.2552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                3931
_reflns_number_total             4477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101913p_si_002.cif
_cod_data_source_block           ph88_0m
_cod_database_code               4324349