Electroconductive Porous Coordination Polymer Cu[Cu(pdt)2] Composed of Donor and Acceptor Building Units
Shinya Takaishi; Miyuki Hosoda; Takashi Kajiwara; Hitoshi Miyasaka; Masahiro Yamashita; Yasuyuki Nakanishi; Yasutaka Kitagawa; Kizashi Yamaguchi; Atsushi Kobayashi; Hiroshi Kitagawa; Inorganic Chemistry 48 (2009) 9048–9050; doi:10.1021/ic802117q

data_4303218
_publ_section_title
;
Electroconductive Porous Coordination Polymer Cu[Cu(pdt)2] Composed of
Donor and Acceptor Building Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9048
_journal_page_last               9050
_journal_paper_doi               10.1021/ic802117q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C8 H4 Cu2 N4 S4'
_chemical_formula_weight         411.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           131
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_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            2
_cell_length_a                   6.8222(4)
_cell_length_b                   6.8222(4)
_cell_length_c                   16.5615(16)
_cell_measurement_temperature    100(2)
_cell_volume                     770.81(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2950
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    3.285
_exptl_absorpt_correction_T_max  0.831287
_exptl_absorpt_correction_T_min  0.563379
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.290
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0498
_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^)+(0.1117P)^2^+3.1612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.1900
_reflns_number_gt                474
_reflns_number_total             524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802117q_si_002.cif
_cod_data_source_block           cupdt
_cod_database_code               4303218