Radical cation salts of TTF derivatives incorporating the maleonitriledithiolate copper cluster anion [Cu8(i-mnt)6]4?
Perruchas, Sandrine; Boubekeur, Kamal; Auban-Senzier, Pascale; Journal of Materials Chemistry 14 (2004) 3509–; doi:10.1039/b411014e

data_7204891
_publ_section_title
;
 Radical cation salts of TTF derivatives incorporating the
 maleonitriledithiolate copper cluster anion [Cu8(i-mnt)6]4?
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3509
_journal_paper_doi               10.1039/b411014e
_journal_volume                  14
_journal_year                    2004
_chemical_formula_moiety         'C24 Cu8 N12 S12, 6(C8 H6 S6)'
_chemical_formula_sum            'C72 H36 Cu8 N12 S48'
_chemical_formula_weight         3116.33
_chemical_name_common            (EDT-TTF)6[Cu8(i-mnt)6]
_chemical_name_systematic
;
hexakis-ethylenedithiotetrathiafulvalenium-hexa-iso-maleonitrile-
octa-cuprate(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.930(16)
_cell_angle_beta                 77.497(14)
_cell_angle_gamma                72.449(15)
_cell_formula_units_Z            1
_cell_length_a                   11.8708(14)
_cell_length_b                   14.590(2)
_cell_length_c                   16.714(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.05
_cell_volume                     2654.0(6)
_computing_cell_refinement       'SELECT, CELL  [STOE-IPDS]'
_computing_data_collection       'EXPOSE [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE [STOE-IPDS]'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'stoe IPDS'
_diffrn_measurement_method       'oscillation phi. incr. = 1.4'
_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  0.1284
_diffrn_reflns_av_sigmaI/netI    0.1268
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26921
_diffrn_reflns_theta_full        25.83
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.564
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.4845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   X-PREP
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.026
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0713
_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
 [0.00000+1.00000exp(2.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.1209P)^2^+0.0000sin\q/\l]
 where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.2154
_reflns_number_gt                4343
_reflns_number_total             9559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411014e.txt
_cod_data_source_block           3
_cod_original_cell_volume        2654.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204891