Carbene-carbanion equilibrium for tris(2-pyridylthio)methanido Fe(II) complexes.
Kuwamura, Naoto; Kato, Ryo; Kitano, Ken'ichi; Hirotsu, Masakazu; Nishioka, Takanori; Hashimoto, Hideki; Kinoshita, Isamu; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9988–9993; doi:10.1039/c0dt00615g

data_7026716
_publ_section_title
;
 Carbene-carbanion equilibrium for tris(2-pyridylthio)methanido Fe(II)
 complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9988
_journal_page_last               9993
_journal_paper_doi               10.1039/c0dt00615g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C26 H34 Cl4 Fe2 N6 S3 '
_chemical_formula_sum            'C26 H34 Cl4 Fe2 N6 S3'
_chemical_formula_weight         780.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.463(17)
_cell_angle_beta                 70.284(15)
_cell_angle_gamma                74.498(17)
_cell_formula_units_Z            2
_cell_length_a                   8.6594(15)
_cell_length_b                   14.890(3)
_cell_length_c                   15.316(3)
_cell_measurement_reflns_used    4331
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.1
_cell_volume                     1768.7(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      193.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17418
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.33
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7659
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                4127
_reflns_number_total             7659
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0dt00615g.txt
_cod_data_source_block           FeClpyt-bptmd
_cod_original_formula_sum        'C26 H34 Cl4 Fe2 N6 S3 '
_cod_database_code               7026716