A Mixed-Valence Coordination Polymer Featuring Two-Dimensional Ferroelectric Order: {[CuI4CuII(Et2dtc)2Cl3][CuII(Et2dtc)2]2(FeCl4)}n (Et2dtc-= diethyldithiocarbamate)
Takashi Okubo; Ryo Kawajiri; Tadaoki Mitani; Tatsuya Shimoda; Journal of the American Chemical Society 127 (2005) 17598–17599; doi:10.1021/ja056030p

data_4112122
_publ_section_title
;
 A Mixed-Valence Coordination Polymer Featuring Two-Dimensional
 Ferroelectric Order: {[CuI4CuII(Et2dtc)2Cl3][CuII(Et2dtc)2]2(FeCl4)}n
 (Et2dtc-= diethyldithiocarbamate)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17598
_journal_page_last               17599
_journal_paper_doi               10.1021/ja056030p
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C30 H60 Cl7 Cu7 Fe N6 S12 '
_chemical_formula_sum            'C30 H60 Cl7 Cu7 Fe N6 S12'
_chemical_formula_weight         1638.40
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   28.8687(10)
_cell_length_b                   17.4304(4)
_cell_length_c                   12.8504(4)
_cell_measurement_reflns_used    60812
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.4
_cell_volume                     6466.2(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48325
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    3.178
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       chip
_exptl_crystal_F_000             3288.00
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.00
_refine_diff_density_min         -0.83
_refine_ls_extinction_coef       68(44)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.657
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5277
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.0065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                5277
_reflns_number_total             7555
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja056030psi20050901_021710.cif
_cod_data_source_block           '_0614Fe(Et2NCS2)3CuCl2____'
_cod_original_formula_sum        'C30 H60 Cl7 Cu7 Fe N6 S12 '
_cod_database_code               4112122