Crystal structure and carrier transport properties of a new semiconducting 2D coordination polymer with a 3,5-dimethylpiperidine dithiocarbamate ligand
Takashi Okubo; Haruho Anma; Naoya Tanaka; Kento Himoto; Shu Seki; Akinori Saeki; Masahiko Maekawa; Takayoshi Kuroda-Sowa; Chem.Commun. 49 (2013) 4316–; doi:10.1039/c2cc37137e

data_7109227
_publ_section_title
;
 Crystal structure and carrier transport properties of a new
 semiconducting 2D coordination polymer with a 3,5-dimethylpiperidine
 dithiocarbamate ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              4316
_journal_paper_doi               10.1039/c2cc37137e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C16 H28 Br3 Cu4 N2 S4'
_chemical_formula_sum            'C16 H28 Br3 Cu4 N2 S4'
_chemical_formula_weight         870.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.469(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.823(4)
_cell_length_b                   9.518(5)
_cell_length_c                   33.157(16)
_cell_measurement_reflns_used    5351
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.07
_cell_volume                     2442(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            27866
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.712
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1692.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.910
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5565
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.8249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                4381
_reflns_number_total             5565
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2cc37137e.txt
_cod_data_source_block           CuBrPmCH3
_cod_database_code               7109227