Tunable and Switchable Dielectric Constant in an Amphidynamic Crystal
Wen Zhang; Heng-Yun Ye; Robert Graf; Hans W. Spiess; Ye-Feng Yao; Run-Qiang Zhu; Ren-Gen Xiong; Journal of the American Chemical Society 135 (2013) 5230–5233; doi:10.1021/ja3110335

data_4119558
_publ_section_title
;
 Tunable and Switchable Dielectric Constant in an Amphidynamic Crystal
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5230
_journal_page_last               5233
_journal_paper_doi               10.1021/ja3110335
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C10 H12 Co D4 K N8'
_chemical_formula_weight         350.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   ..
_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            2
_cell_length_a                   8.2371(13)
_cell_length_b                   8.2371(13)
_cell_length_c                   11.600(4)
_cell_measurement_reflns_used    4659
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5437
_cell_measurement_theta_min      2.4789
_cell_volume                     787.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7505
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8714
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    ..
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0926
_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^)+(0.0325P)^2^+12.0564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                479
_reflns_number_total             479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3110335_si_002_3.cif
_cod_data_source_block           2-113K
_cod_database_code               4119558