Spin Crossover Behavior in the Iron(II)-2-pyridyl[1,2,3]triazolo[1,5-a]pyridine System: X-ray Structure, Calorimetric, Magnetic, and Photomagnetic Studies
Virginie Niel; Ana B. Gaspar; M. Carmen Muñoz; Belén Abarca; Rafael Ballesteros; José Antonio Real; Inorganic Chemistry 42 (2003) 4782–4788; doi:10.1021/ic034366z

data_4313933
_publ_section_title
;
 Spin Crossover Behavior in the
 Iron(II)-2-pyridyl[1,2,3]triazolo[1,5-a]pyridine System: X-ray Structure,
 Calorimetric, Magnetic, and Photomagnetic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4782
_journal_page_last               4788
_journal_paper_doi               10.1021/ic034366z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C26 H18 Cl6 Fe N10 S2'
_chemical_formula_weight         803.17
_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                89.113(2)
_cell_angle_beta                 81.612(2)
_cell_angle_gamma                77.803(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3340(4)
_cell_length_b                   8.6520(4)
_cell_length_c                   11.6890(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     814.90(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf CAD-4'
_diffrn_measurement_method       w-2_
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10999
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.120
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.05
_exptl_crystal_size_min          ?0.1
_refine_ls_extinction_coef       0.0000(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.276
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.0553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                1797
_reflns_number_total             3016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034366zsi20030407_110229_2.cif
_cod_data_source_block           Compound2
_cod_database_code               4313933