A Conducting Crystal Based on A Single-Component Paramagnetic Molecule, [Cu(dmdt)2] (dmdt = Dimethyltetrathiafulvalenedithiolate)
Hisashi Tanaka; Hayao Kobayashi; Akiko Kobayashi; Journal of the American Chemical Society 124 (2002) 10002–10003; doi:10.1021/ja027024l

data_4115078
_publ_section_title
;
 A Conducting Crystal Based on A Single-Component Paramagnetic Molecule,
 [Cu(dmdt)2] (dmdt = Dimethyltetrathiafulvalenedithiolate)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10002
_journal_page_last               10003
_journal_paper_doi               10.1021/ja027024l
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C16 H12 Cu S12 '
_chemical_formula_sum            'C16 H12 Cu S12'
_chemical_formula_weight         652.54
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.38(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.24(2)
_cell_length_b                   8.250(6)
_cell_length_c                   11.500(8)
_cell_measurement_reflns_used    1785
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2299(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2641
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2637
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.0049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.00800(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                1230
_reflns_number_total             2641
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja027024l_s1_1.cif
_cod_data_source_block           '_[Cu(dmdt)2]'
_cod_original_cell_volume        2299(2)
_cod_original_formula_sum        'C16 H12 Cu S12 '
_cod_database_code               4115078