Light- and Thermal-Induced Spin Crossover in {Fe(abpt)2[N(CN)2]2}. Synthesis, Structure, Magnetic Properties, and High-Spin ←→ Low-Spin Relaxation Studies
Nicolás Moliner; Ana B. Gaspar; M. Carmen Muñoz; Virginie Niel; Joan Cano; José Antonio Real; Inorganic Chemistry 40 (2001) 3986–3991; doi:10.1021/ic0100976

data_4320020
_publ_section_title
;
 Light- and Thermal-Induced Spin Crossover in {Fe(abpt)2[N(CN)2]2}.
 Synthesis, Structure, Magnetic Properties, and High-Spin
 \\leftarrow\\rightarrow Low-Spin Relaxation Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3986
_journal_page_last               3991
_journal_paper_doi               10.1021/ic0100976
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C28 H20 Fe N18'
_chemical_formula_weight         664.47
_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
_cell_angle_alpha                83.661(4)
_cell_angle_beta                 86.642(5)
_cell_angle_gamma                65.821(4)
_cell_formula_units_Z            1
_cell_length_a                   8.4618(5)
_cell_length_b                   9.6086(3)
_cell_length_c                   9.6381(7)
_cell_measurement_temperature    293(2)
_cell_volume                     710.44(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2993
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.588
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             340
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0000(20)
_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_all   1.073
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_obs          0.0340
_refine_ls_shift/esd_max         -4.874
_refine_ls_shift/esd_mean        0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.1930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0975
_refine_ls_wR_factor_obs         0.0904
_reflns_number_observed          2506
_reflns_number_total             2795
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0100976.cif
_cod_data_source_block           ja116
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.1930P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.1930P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320020