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_7204889
_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, 4(C12 H28 N), 2(C2 H3 N)'
_chemical_formula_sum            'C76 H118 Cu8 N18 S12'
_chemical_formula_weight         2176.92
_chemical_name_common            (TPA)4[Cu8(i-mnt)6],2MeCN
_chemical_name_systematic
;
tetrakis-tetrapropylamonium-hexa-iso-maleonitrile-
octa-cuprate(I)bis-acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.160(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1447(8)
_cell_length_b                   21.8075(12)
_cell_length_c                   15.6767(8)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      1.75
_cell_volume                     4947.0(5)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'stoe IPDS'
_diffrn_measurement_method       'oscillation phi. incr. = 1.1'
_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  0.0784
_diffrn_reflns_av_sigmaI/netI    0.2122
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            38693
_diffrn_reflns_theta_full        25.84
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'stoe IPDS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0315
_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
 [0.00000+1.00000exp(6.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0000P)^2^+0.0000sin\q/\l]
 where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                3566
_reflns_number_total             9503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411014e.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7204889