Iron(II) complexes with a linear pentadentate ligand H2L1 = bis(N,N'-2-methylimidazol-4-yl-methylideneaminopropyl)methylamine and a monodentate ligand X (X = N3-, NCS-, NCSe-)
Keishiro Murakami; Aki Kitabayashi; Suguru Yamauchi; Koshiro Nishi; Takeshi Fujinami; Naohide Matsumoto; Seiichiro Iijima; Masaaki Kojima; Inorganica Chimica Acta 400 (2013) 244–249; doi:

data_1516959
_publ_section_title
;
 Iron(II) complexes with a linear pentadentate ligand H2L1 =
 bis(N,N'-2-methylimidazol-4-yl-methylideneaminopropyl)methylamine and a
 monodentate ligand X (X = N3-, NCS-, NCSe-)
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              244
_journal_page_last               249
_journal_volume                  400
_journal_year                    2013
_chemical_formula_moiety         'C42 H47 B Fe N8 Se'
_chemical_formula_sum            'C42 H47 B Fe N8 Se'
_chemical_formula_weight         809.50
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.4319(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.5580(5)
_cell_length_b                   12.6513(3)
_cell_length_c                   22.0709(6)
_cell_measurement_reflns_used    31351
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.08
_cell_volume                     4121.3(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63137
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680.00
_exptl_crystal_size_max          0.641
_exptl_crystal_size_mid          0.503
_exptl_crystal_size_min          0.295
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     534
_refine_ls_number_reflns         5565
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0020Fo^2^ + 1.0300\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                5565
_reflns_number_total             9375
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ICA-2013-400-244-249-3.cif
_cod_data_source_block           FeNCSe
_cod_original_cell_volume        4121.34(19)
_cod_database_code               1516959