Heterobimetallic MOFs Containing Tetrathiocyanometallate Building Blocks: Pressure-Induced Spin Crossover in the Porous {FeII(pz)[PdII(SCN)4]} 3D Coordination Polymer
Francisco J. Muñoz-Lara; Zulema Arcís-Castillo; M. Carmen Muñoz; J. Alberto Rodríguez-Velamazán; Ana B. Gaspar; José A. Real; Inorganic Chemistry 51 (2012) 11126–11132; doi:10.1021/ic3016673

data_4330733
_publ_section_title
;
 Heterobimetallic MOFs Containing Tetrathiocyanometallate Building Blocks:
 Pressure-Induced Spin Crossover in the Porous {FeII(pz)[PdII(SCN)4]} 3D
 Coordination Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11126
_journal_page_last               11132
_journal_paper_doi               10.1021/ic3016673
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C8 H4 Fe N6 Pd S4'
_chemical_formula_weight         474.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           83
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4'
_symmetry_space_group_name_H-M   'P 4/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   8.6730(11)
_cell_length_b                   8.6730(11)
_cell_length_c                   7.2010(7)
_cell_measurement_temperature    230(1)
_cell_volume                     541.67(11)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      230(1)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1190
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         4.70
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical absorption correction:XABS2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.136
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0636P)^2^+1.5874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                471
_reflns_number_total             661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3016673_si_002.cif
_cod_data_source_block           ja573
_cod_database_code               4330733