Synthesis and relative stability of a series of compounds of type [Fe(II)(bztpen)X]+, where bztpen=pentadentate ligand, N5, and X-=monodentate anion.
Ortega-Villar, Norma; Ugalde-Saldívar, Víctor M; Muñoz, M Carmen; Ortiz-Frade, Luis A; Alvarado-Rodríguez, José G; Real, José A; Moreno-Esparza, Rafael; Inorganic chemistry 46 (2007) 7285–7293; doi:10.1021/ic0620743

data_4338919
_publ_section_title
;
 Synthesis and relative stability of a series of compounds of type
 [Fe(II)(bztpen)X]+, where bztpen=pentadentate ligand, N5, and
 X-=monodentate anion.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7285
_journal_page_last               7293
_journal_paper_doi               10.1021/ic0620743
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H29 Fe N6 S, F6 P'
_chemical_formula_sum            'C28 H29 F6 Fe N6 P S'
_chemical_formula_weight         682.45
_chemical_name_systematic
;
(N-benzyl-N,N?,N?-tris(2-pyridylmethyl)ethylenediamine)(tiocyanato)
iron(II) hexafluorophosphate 
;
_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
_audit_creation_date             2006-02-24T11:37:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.116(3)
_cell_angle_beta                 95.699(3)
_cell_angle_gamma                92.736(3)
_cell_formula_units_Z            4
_cell_length_a                   8.8140(8)
_cell_length_b                   18.8420(17)
_cell_length_c                   19.0030(19)
_cell_measurement_reflns_used    7350
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.851
_cell_measurement_theta_min      2.206
_cell_measurement_wavelength     0.71073
_cell_volume                     3135.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.1668
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16912
_diffrn_reflns_theta_full        24.07
_diffrn_reflns_theta_max         24.07
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         9709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.742
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                3806
_reflns_number_total             9709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0620743-file002.cif
_cod_data_source_block           rme13
_cod_database_code               4338919