Nitrosyl and carbene iron complexes bearing a κ(3)-SNS thioamide pincer type ligand.
Suzuki, Tatsuya; Matsumoto, Jun; Kajita, Yuji; Inomata, Tomohiko; Ozawa, Tomohiro; Masuda, Hideki; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1017–1022; doi:10.1039/c4dt03128h

data_7032970
_publ_section_title
;
 Nitrosyl and carbene iron complexes bearing a \k(3)-SNS thioamide pincer
 type ligand.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1017
_journal_page_last               1022
_journal_paper_doi               10.1039/c4dt03128h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C78 H67 Cl2 Fe N5 O2 S2'
_chemical_formula_sum            'C78 H67 Cl2 Fe N5 O2 S2'
_chemical_formula_weight         1297.29
_chemical_name_systematic        '[Fe(NO)2(LDPM)]'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                73.322(4)
_cell_angle_beta                 84.257(4)
_cell_angle_gamma                79.592(4)
_cell_formula_units_Z            2
_cell_length_a                   8.53160(10)
_cell_length_b                   17.3689
_cell_length_c                   23.9404(2)
_cell_measurement_reflns_used    7786
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     3338.06(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26248
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1356.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     811
_refine_ls_number_reflns         14602
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0641P)^2^+1.5296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                11063
_reflns_number_total             14602
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4dt03128h2.cif
_cod_data_source_block           FeNHC_NO_2
_cod_depositor_comments
'Adding full bibliography for 7032967--7032970.cif.'
_cod_original_cell_volume        3338.07(8)
_cod_database_code               7032970