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_7054496
_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), 3(O)'
_chemical_formula_sum            'C38 H36 Fe N8 O3 Se2'
_chemical_formula_weight         866.52
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.858(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.203(1)
_cell_length_b                   19.513(2)
_cell_length_c                   15.887(1)
_cell_measurement_temperature    100(1)
_cell_volume                     3782.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.954
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58258
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.65
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.092
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         11051
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+3.4462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                7492
_reflns_number_total             11051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01257g4.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7054495--7054496.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7054496