Reversible Chemisorption of Sulfur Dioxide in a Spin Crossover Porous Coordination Polymer
Zulema Arcís-Castillo; Francisco J. Muñoz-Lara; M. Carmen Muñoz; Daniel Aravena; Ana B. Gaspar; Juan F. Sánchez-Royo; Eliseo Ruiz; Masaaki Ohba; Ryotaro Matsuda; Susumu Kitagawa; José A. Real; Inorganic Chemistry 52 (2013) 12777–12783; doi:10.1021/ic4020477

data_4336637
_publ_section_title
;
 Reversible Chemisorption of Sulfur Dioxide in a Spin Crossover Porous
 Coordination Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12777
_journal_page_last               12783
_journal_paper_doi               10.1021/ic4020477
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C8 H8 Fe N6 O0.5 Pt S0.25'
_chemical_formula_weight         455.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   none
_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                   7.1620(2)
_cell_length_b                   7.1620(2)
_cell_length_c                   6.7490(4)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     346.18(2)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1985
_diffrn_reflns_theta_full        32.15
_diffrn_reflns_theta_max         32.15
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    11.166
_exptl_absorpt_correction_T_max  0.6636
_exptl_absorpt_correction_T_min  0.5539
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical absorption correction:XABS2'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             210
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         394
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.0635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                392
_reflns_number_total             394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4020477_si_001.cif
_cod_data_source_block           1@SO2
_cod_original_formula_sum        'C8 H8 Fe N6 O0.50 Pt S0.25'
_cod_database_code               4336637