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_7204890
_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(C10 H8 S8), 4(C H2 Cl2)'
_chemical_formula_sum            'C44 H28 Cl4 Cu4 N6 S30'
_chemical_formula_weight         1998.48
_chemical_name_common            (BEDT-TTF)6[Cu8(i-mnt)6](CH2Cl2)4
_chemical_name_systematic
;
hexakis-bisethylenedithiotetrathiafulvalenium-hexa-iso-maleonitrile-
octa-cuprate(I)-tetrakis-dichloromethane solvate
;
_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                95.819(11)
_cell_angle_beta                 91.382(11)
_cell_angle_gamma                109.792(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8019(11)
_cell_length_b                   16.5389(14)
_cell_length_c                   17.5845(17)
_cell_measurement_reflns_used    8002
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2
_cell_volume                     3478.4(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 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.1171
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35512
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  0.6531
_exptl_absorpt_correction_T_min  0.2151
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'stoe IPDS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.398
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         12562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1498P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                9868
_reflns_number_total             12562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411014e.txt
_cod_data_source_block           2
_cod_original_cell_volume        3478.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204890