A Resistance-Switchable and Ferroelectric Metal-Organic Framework.
Pan, Liang; Liu, Gang; Li, Hui; Meng, Sheng; Han, Lei; Shang, Jie; Chen, Bin; Platero-Prats, Ana E; Lu, Wei; Zou, Xiaodong; Li, Run-Wei; Journal of the American Chemical Society  (2014) 141203161926003–; doi:10.1021/ja508592f

data_4123047
_publ_section_title
;
 A Resistance-Switchable and Ferroelectric Metal-Organic Framework.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141203161926003
_journal_paper_doi               10.1021/ja508592f
_journal_year                    2014
_chemical_formula_moiety         'C16 In N2 O8, 1.5(O)'
_chemical_formula_sum            'C16 In N2 O9.5'
_chemical_formula_weight         487.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           180
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.683(3)
_cell_length_b                   15.683(3)
_cell_length_c                   11.5526(16)
_cell_measurement_temperature    173(2)
_cell_volume                     2460.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15933
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    0.751
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             705
_refine_diff_density_max         1.810
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1619
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1266P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2198
_reflns_number_gt                1060
_reflns_number_total             1619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja508592f_si_002.cif
_cod_data_source_block           a
_cod_original_formula_sum        'C16 In N2 O9.50 '
_cod_database_code               4123047