Discovery of New Ferroelectrics: [H2dbco]2.[Cl3].[CuCl3(H2O)2].H2O (dbco = 1,4-Diaza-bicyclo[2.2.2]octane)
Wen Zhang; Heng-Yun Ye; Hong-Ling Cai; Jia-Zhen Ge; Ren-Gen Xiong; Songping D. Huang; Journal of the American Chemical Society 132 (2010) 7300–7302; doi:10.1021/ja102573h

data_4102481
_publ_section_title
;
 Discovery of New Ferroelectrics: [H2dbco]2.[Cl3].[CuCl3(H2O)2].H2O (dbco
 = 1,4-Diaza-bicyclo[2.2.2]octane)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7300
_journal_page_last               7302
_journal_paper_doi               10.1021/ja102573h
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C12 H34 Cl6 Cu N4 O3'
_chemical_formula_weight         558.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   15.209(6)
_cell_length_b                   7.457(3)
_cell_length_c                   20.158(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2286.2(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16237
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8937
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.331
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2803
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.332
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0554
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                2593
_reflns_number_total             2803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja102573h_si_003.cif
_cod_data_source_block           1
_cod_original_cell_volume        2286.1(15)
_cod_database_code               4102481