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_4342041
_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         'C32 H20 Fe N6 O6'
_chemical_formula_sum            'C32 H20 Fe N6 O6'
_chemical_formula_weight         640.39
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      54
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2422(13)
_cell_length_b                   10.4155(9)
_cell_length_c                   12.9086(10)
_cell_measurement_reflns_used    2310
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      21.68
_cell_measurement_theta_min      2.73
_cell_volume                     2587.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33767
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.96
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_correction_T_min  0.8761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0736P)^2^+4.4874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                1295
_reflns_number_total             1884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5027043_si_002.cif
_cod_data_source_block           FeII(qsal-5-NO2)2_100K
_cod_depositor_comments
'Adding full bibliography for 4342039--4342041.cif.'
_cod_database_code               4342041