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_4115079
_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         'C48 H84 Cu N2 S12 '
_chemical_formula_sum            'C48 H84 Cu N2 S12'
_chemical_formula_weight         1137.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.539(2)
_cell_angle_beta                 92.307(2)
_cell_angle_gamma                110.798(3)
_cell_formula_units_Z            2
_cell_length_a                   14.198(2)
_cell_length_b                   18.045(3)
_cell_length_c                   13.036(2)
_cell_measurement_reflns_used    10351
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2955.6(8)
_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    SHELXS86
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9586
_diffrn_measured_fraction_theta_max 0.9586
_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  0.030
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29528
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.270
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.913
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9315
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                8677
_reflns_number_total             12986
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja027024l_s1_2.cif
_cod_data_source_block           '_(Bu4N)2[Cu(dmdt)2]'
_cod_original_cell_volume        2955.5(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C48 H84 Cu N2 S12 '
_cod_database_code               4115079