A new tetrathiafulvalene‒diamide cation salt with [Cu~2~Br~4~]^2{-^} anions
Lu, Wen; Zhu, Qin-Yu; Zhang, Yong; Lin, Xiao-Min; Dai, Jie; Acta Crystallographica Section C 63 (2007) m496–m498; doi:10.1107/S0108270107042035

data_2016284
_publ_section_title
;
 A new tetrathiafulvalene--diamide cation salt with [Cu~2~Br~4~]^2{-^}
 anions
;
_journal_coeditor_code           SQ3096
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m496
_journal_page_last               m498
_journal_paper_doi               10.1107/S0108270107042035
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C10 H10 N2 O2 S6)2 [Cu2 Br4]'
_chemical_formula_moiety         '2C10 H10 N2 O2 S6 + , Br4 Cu2 2-'
_chemical_formula_sum            'C20 H20 Br4 Cu2 N4 O4 S12'
_chemical_formula_weight         1211.84
_chemical_name_systematic
;
bis[2,3-bis(aminocarbonyl)-8,9-bis(methylsulfanyl)tetrathiafulvalenium]
di-\m-bromido-bis[bromidocopper(II)]
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 72.571(6)
_cell_angle_gamma                81.242(7)
_cell_formula_units_Z            1
_cell_length_a                   9.3326(9)
_cell_length_b                   10.0980(9)
_cell_length_c                   10.3272(9)
_cell_measurement_reflns_used    3221
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     895.25(15)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2001)'
_computing_molecular_graphics    'ORTEP32 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8740
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    6.389
_exptl_absorpt_correction_T_max  0.383
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.608
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0275
_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 w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.3125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                2819
_reflns_number_total             3252
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3096.cif
_cod_data_source_block           I
_cod_original_cell_volume        895.25(14)
_cod_database_code               2016284
_cod_database_fobs_code          2016284