Enhanced bistability by guest inclusion in Fe(II) spin crossover porous coordination polymers
Francisco J. Munoz Lara; Ana B. Gaspar; Daniel Aravena; Eliseo Ruiz; M. Carmen Munoz; Masaaki Ohba; Ryo Ohtani; Susumu Kitagawa; Jose A. Real; Chem.Commun. 48 (2012) 4686–; doi:10.1039/c2cc31048a

data_7107635
_publ_section_title
;
 Enhanced bistability by guest inclusion in Fe(II) spin crossover porous
 coordination polymers
;
_journal_name_full               Chem.Commun.
_journal_page_first              4686
_journal_paper_doi               10.1039/c2cc31048a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C8.5 H6 Fe N7 Pd S0.5'
_chemical_formula_weight         384.48
_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_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                   7.2070(12)
_cell_length_b                   7.2070(12)
_cell_length_c                   6.798(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      12
_cell_volume                     353.09(18)
_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 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1652
_diffrn_reflns_theta_full        32.25
_diffrn_reflns_theta_max         32.25
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    2.366
_exptl_absorpt_correction_T_max  0.9542
_exptl_absorpt_correction_T_min  0.9113
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             186
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         401
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0495P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                198
_reflns_number_total             401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31048a.txt
_cod_data_source_block           2@120K
_cod_original_cell_volume        353.09(15)
_cod_original_sg_symbol_H-M      P4/mmm
_cod_original_formula_sum        'C8.50 H6 Fe N7 Pd S0.50'
_cod_database_code               7107635