Dynamic Interplay between Spin-Crossover and Host-Guest Function in a Nanoporous Metal-Organic Framework Material
Peter D. Southon; Lang Liu; Elizabeth A. Fellows; David J. Price; Gregory J. Halder; Karena W. Chapman; Boujemaa Moubaraki; Keith S. Murray; Jean-François Létard; Cameron J. Kepert; Journal of the American Chemical Society 131 (2009) 10998–11009; doi:10.1021/ja902187d

data_4104809
_publ_contact_author_address
; 
School of Chemistry
University of Sydney
NSW 2006
Australia
;
_publ_contact_author_email       c.kepert@chem.usyd.edu.au
_publ_contact_author_fax         +61-2-9351-3329
_publ_contact_author_name        'Prof. Cameron J. Kepert'
_publ_contact_author_phone       +61-2-9351-5741
_publ_section_title
;
 Dynamic Interplay between Spin-Crossover and Host-Guest Function in a
 Nanoporous Metal-Organic Framework Material
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10998
_journal_page_last               11009
_journal_paper_doi               10.1021/ja902187d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C8 H8 Fe N6 Ni O2'
_chemical_formula_sum            'C8 H8 Fe N6 Ni O2'
_chemical_formula_weight         334.76
_chemical_name_common            '[Fe(pz)Ni(CN)4].2H2O'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_atom_sites_solution_hydrogens   geom
_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                   7.028(3)
_cell_length_b                   7.010(3)
_cell_length_c                   6.725(2)
_cell_measurement_reflns_used    770
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.7795
_cell_measurement_theta_min      2.8985
_cell_volume                     331.3(2)
_computing_cell_refinement       'SAINT Ver. 7.23A  (Bruker-AXS, 2005)'
_computing_data_collection       'APEX2 Ver. 2.1-3 (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT Ver. 7.23A'
_computing_molecular_graphics    'XPMA/ZORTEP, WebLab Viewer 3.7'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker-Nonius FR591 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1935
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         2.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.517
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            red-yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         561
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.8534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                375
_reflns_number_total             561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902187d_si_001_3.cif
_cod_data_source_block           1.2H2O(150t)
_cod_database_code               4104809