A new compound in the BEDT-TTF family [BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene] with a tetrathiocyanatocuprate(II) anion, (BEDT-TTF)~4~[Cu(NCS)~4~]
Faulmann, Christophe; Cormary, Beno\?ît; Valade, Lydie; Jacob, Kane; de Caro, Dominique; Acta Crystallographica Section E 74 (2018) 1755–1758; doi:10.1107/S2056989018015293

data_2242720
_publ_section_title
;
 A new compound in the BEDT-TTF family [BEDT-TTF =
 bis(ethylenedithio)tetrathiafulvalene] with a tetrathiocyanatocuprate(II)
 anion, (BEDT-TTF)~4~[Cu(NCS)~4~]
;
_journal_coeditor_code           WM5468
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1755
_journal_page_last               1758
_journal_paper_doi               10.1107/S2056989018015293
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C10 H8 S8)2 [Cu (C N S)4], 2C10 H8 S8'
_chemical_formula_moiety
'2(C10 H8 S8 +), C4 Cu N4 S4 2-, 2(C10 H8 S8)'
_chemical_formula_sum            'C44 H32 Cu N4 S36'
_chemical_formula_weight         1834.43
_chemical_name_systematic
;
Bis[bis(ethylenedithio)tetrathiafulvalenium] tetrathiocyanatocuprate(II)
bis[bis(ethylenedithio)tetrathiafulvalene]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 103.071(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9036(17)
_cell_length_b                   21.004(2)
_cell_length_c                   9.6205(9)
_cell_measurement_reflns_used    7249
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.53
_cell_measurement_theta_min      2.44
_cell_volume                     3327.2(6)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII Quazar CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            48335
_diffrn_reflns_theta_full        23.708
_diffrn_reflns_theta_max         23.708
_diffrn_reflns_theta_min         2.380
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_description       plate
_exptl_crystal_F_000             1858
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+4.1709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                3816
_reflns_number_total             5028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5468sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3327.1(6)
_cod_database_code               2242720
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.971
_shelx_hkl_checksum              27248
_shelx_res_checksum              19007
_cod_database_fobs_code 2242720