Crystal structure and carrier transport properties of a new 3D mixed-valence Cu(i)-Cu(ii) coordination polymer including pyrrolidine dithiocarbamate ligand.
Okubo, Takashi; Tanaka, Naoya; Kim, Kyung Ho; Anma, Haruho; Seki, Shu; Saeki, Akinori; Maekawa, Masahiko; Kuroda-Sowa, Takayoshi; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2218–2224; doi:10.1039/c0dt01065k

data_7014695
_publ_section_title
;
 Crystal structure and carrier transport properties of a new 3D
 mixed-valence Cu(i)-Cu(ii) coordination polymer including pyrrolidine
 dithiocarbamate ligand.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2218
_journal_page_last               2224
_journal_paper_doi               10.1039/c0dt01065k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C21 H33 Br4 Cl3 Cu6 N4 S8 '
_chemical_formula_sum            'C21 H33 Br4 Cl3 Cu6 N4 S8'
_chemical_formula_weight         1405.25
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.6452(5)
_cell_length_b                   15.6452(5)
_cell_length_c                   15.9953(6)
_cell_measurement_reflns_used    15812
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     3915.2(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      100.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18654
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_exptl_absorpt_coefficient_mu    7.952
_exptl_absorpt_correction_T_max  0.452
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2720.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.78
_refine_diff_density_min         -2.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2236
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0350P)^2^+55.5849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                2112
_reflns_number_total             2236
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0DT01065K.TXT
_cod_data_source_block           '_0803CuBrTm3D'
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C21 H33 Br4 Cl3 Cu6 N4 S8 '
_cod_database_code               7014695