Fe(II)(pap-5NO2)2 and Fe(II)(qsal-5NO2)2 Schiff-Base Spin-Crossover Complexes: A Rare Example with Photomagnetism and Room-Temperature Bistability.
Iasco, Olga; Rivière, Eric; Guillot, Régis; Buron-Le Cointe, Marylise; Meunier, Jean-François; Bousseksou, Azzedine; Boillot, Marie-Laure; Inorganic chemistry 54 (2015) 1791–1799; doi:10.1021/ic5027043

data_4342040
_publ_section_title
;
 Fe(II)(pap-5NO2)2 and Fe(II)(qsal-5NO2)2 Schiff-Base Spin-Crossover
 Complexes: A Rare Example with Photomagnetism and Room-Temperature
 Bistability.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1791
_journal_page_last               1799
_journal_paper_doi               10.1021/ic5027043
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C24 H16 Fe N6 O6'
_chemical_formula_sum            'C24 H16 Fe N6 O6'
_chemical_formula_weight         540.28
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.587(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.948(2)
_cell_length_b                   9.0760(8)
_cell_length_c                   11.9420(9)
_cell_measurement_temperature    100(1)
_cell_volume                     2162.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13317
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.8903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+2.4025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                2224
_reflns_number_total             3294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5027043_si_002.cif
_cod_data_source_block           FeII(pap-5-NO2)2_100K
_cod_depositor_comments
'Adding full bibliography for 4342039--4342041.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4342040