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_4330732
_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            'C5 H6 Fe0.5 N3 O Pd0.5 S2'
_chemical_formula_weight         269.37
_chemical_name_systematic
;
 ?
;
_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                86.851(2)
_cell_angle_beta                 87.601(9)
_cell_angle_gamma                69.5750(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5717(2)
_cell_length_b                   7.7015(10)
_cell_length_c                   8.5073(6)
_cell_measurement_temperature    120(1)
_cell_volume                     464.06(7)
_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      120(1)
_diffrn_measured_fraction_theta_full 0.706
_diffrn_measured_fraction_theta_max 0.706
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2009
_diffrn_reflns_theta_full        25.88
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.8785
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical absorption correction:XABS2'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                1062
_reflns_number_total             1278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3016673_si_001.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C5 H6 Fe0.50 N3 O Pd0.50 S2'
_cod_database_code               4330732