A potential molecular ferroelectric material: poly[[bis(1-aza-4-azoniabicyclo[2.2.2]octane)di-μ~3~-chlorido-tetra-μ~2~-chlorido-dichloridotricadmium(II)] dihydrate]
Zhou, Qin-Qin; Jin, Lei; Liao, Wei-Qiang; Zhang, Yi; Acta Crystallographica Section C 69 (2013) 237–240; doi:10.1107/S0108270113003892

data_2018827
_publ_section_title
;
 A potential molecular ferroelectric material:
 poly[[bis(1-aza-4-azoniabicyclo[2.2.2]octane)di-\m~3~-chlorido-tetra-\m~2~-chlorido-dichloridotricadmium(II)]
 dihydrate]
;
_journal_coeditor_code           KY3023
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              237
_journal_page_last               240
_journal_paper_doi               10.1107/S0108270113003892
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd3 (C6 H13 N2)2 Cl8] , 2H2 O'
_chemical_formula_moiety         'C12 H26 Cd3 Cl8 N4, 2(H2 O)'
_chemical_formula_sum            'C12 H30 Cd3 Cl8 N4 O2'
_chemical_formula_weight         883.23
_chemical_name_systematic
'Poly[[bis(1-aza-4-azoniabicyclo[2.2.2]octane)di-\m~3~-chlorido-tetra-\m~2~-chlorido-dichloridotricadmium(II)] dihydrate]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8035(14)
_cell_length_b                   21.209(4)
_cell_length_c                   9.0101(18)
_cell_measurement_reflns_used    5904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     1298.7(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       'CCD profile-fitting'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12961
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.274
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.703
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2947
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0213P)^2^+1.2063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                2688
_reflns_number_total             2947
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3023.cif
_cod_data_source_block           I
_cod_original_cell_volume        1298.8(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018827
_cod_database_fobs_code          2018827