Fe(Me2-bpy)2(NCSe)2spin-crossover micro- and nanoparticles showing spin-state switching above 250 K
Nguyen, Luong Lam; Guillot, Régis; Laisney, Jérôme; Rechignat, Lionel; Bedoui, Salma; Molnár, Gabor; Rivière, Eric; Boillot, Marie-Laure; New J. Chem. 39 (2015) 1603–; doi:10.1039/C4NJ01257G

data_7054495
_publ_section_title
;
 Fe(Me2-bpy)2(NCSe)2spin-crossover micro- and nanoparticles showing
 spin-state switching above 250 K
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1603
_journal_paper_doi               10.1039/C4NJ01257G
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C36 H36 Fe N6, 2(C N Se), 2(C H4 O)'
_chemical_formula_sum            'C40 H44 Fe N8 O2 Se2'
_chemical_formula_weight         882.60
_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_method           SHELXL-97
_cell_angle_alpha                84.8660(10)
_cell_angle_beta                 68.8300(10)
_cell_angle_gamma                77.3390(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5940(5)
_cell_length_b                   14.2967(7)
_cell_length_c                   14.5177(8)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      35.92
_cell_measurement_theta_min      2.79
_cell_volume                     2000.46(18)
_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 0.983
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36266
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.42
_diffrn_reflns_theta_min         1.46
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.241
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_correction_T_min  0.5715
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         16446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+4.8864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1832
_reflns_number_gt                11527
_reflns_number_total             16446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01257g4.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7054495--7054496.cif.'
_cod_original_formula_sum        ' C40 H44 Fe N8 O2 Se2'
_cod_database_code               7054495