Magnetostructural Relationship in the Spin-Crossover Complex t-{Fe(abpt)2[N(CN)2]2}: Polymorphism and Disorder Phenomenon
Chou-Fu Sheu; Sébastien Pillet; Yen-Chen Lin; Szu-Miao Chen; I-Jui Hsu; Claude Lecomte; Yu Wang; Inorganic Chemistry 47 (2008) 10866–10874; doi:10.1021/ic800879c

data_4305954
_publ_contact_author             'Yu Wang'
_publ_contact_author_email       wangyu@ntu.edu.tw
_publ_section_title
;
Magnetostructural Relationship in the Spin-Crossover Complex
t-{Fe(abpt)2[N(CN)2]2}: Polymorphism and Disorder Phenomenon
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10866
_journal_page_last               10874
_journal_paper_doi               10.1021/ic800879c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C28 H20 Fe N18'
_chemical_formula_sum            'C28 H20 Fe N18'
_chemical_formula_weight         664.47
_chemical_name_systematic
'trans-[Fe(abpt)2(N(CN)2)2] (abpt=4-Amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole)'
_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                97.724(13)
_cell_angle_beta                 102.270(14)
_cell_angle_gamma                92.256(13)
_cell_formula_units_Z            2
_cell_length_a                   9.5993(16)
_cell_length_b                   9.9887(15)
_cell_length_c                   16.106(2)
_cell_measurement_reflns_used    8489
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      3.05
_cell_volume                     1491.7(4)
_computing_cell_refinement       'DENZO (Otwinowski, 1996)'
_computing_data_collection       'COLLECT (Otwinowski, 1996)'
_computing_data_reduction        'SORTAV (Blessing, 1989)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Oxford Xcalibur CCD'
_diffrn_measurement_method       'omega scans'
_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  0.060
_diffrn_reflns_av_sigmaI/netI    0.1457
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8489
_diffrn_reflns_theta_full        31.40
_diffrn_reflns_theta_max         31.40
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Absorption correction were performed using ABSORB (DeTitta,1985)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1894
_refine_ls_R_factor_gt           0.0650
_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^)+(0.0464P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                3449
_reflns_number_total             8489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800879c_si_002_1.cif
_cod_data_source_block           feabpt2_300k
_cod_original_cell_volume        1491.6(4)
_cod_database_code               4305954