Structural, magnetic and calorimetric studies of a crystalline phase of the spin crossover compound [Fe(tzpy)2(NCSe)2]
Arcís-Castillo, Zulema; Piñeiro-López, Lucía; Muñoz, M. Carmen; Ballesteros, Rafael; Abarca, Belén; Real, José Antonio; CrystEngComm 15 (2013) 3455–; doi:10.1039/c3ce00003f

data_7210673
_publ_section_title
;
 Structural, magnetic and calorimetric studies of a crystalline phase of
 the spin crossover compound [Fe(tzpy)2(NCSe)2]
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3455
_journal_paper_doi               10.1039/c3ce00003f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C24 H16 Fe N10 Se2'
_chemical_formula_weight         658.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                80.68(3)
_cell_angle_beta                 71.62(3)
_cell_angle_gamma                76.25(3)
_cell_formula_units_Z            1
_cell_length_a                   8.190(3)
_cell_length_b                   8.861(3)
_cell_length_c                   9.396(2)
_cell_measurement_temperature    325(1)
_cell_volume                     625.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      325(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.874
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.1255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5608
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    3.547
_exptl_absorpt_correction_T_max  0.9325
_exptl_absorpt_correction_T_min  0.8711
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                1505
_reflns_number_total             3384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00003f.txt
_cod_data_source_block           shelxl2
_cod_original_cell_volume        625.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210673