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_7026718
_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         'C20 H18 F6 Fe N5 P S3 '
_chemical_formula_sum            'C20 H18 F6 Fe N5 P S3'
_chemical_formula_weight         625.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.1052(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.9075(6)
_cell_length_b                   16.4176(11)
_cell_length_c                   16.9856(11)
_cell_measurement_reflns_used    8671
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.1
_cell_volume                     2483.5(3)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23644
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.33
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5586
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0005Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                3960
_reflns_number_total             5586
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0dt00615g.txt
_cod_data_source_block           '__FeAN2tptmPF6'
_cod_original_formula_sum        'C20 H18 F6 Fe N5 P S3 '
_cod_database_code               7026718