Diisopropylammonium (3,6-dichlorobenzene-1,2-dithiolato)cuprato(III) tetrahydrofuran monosolvate
Barrio, Jesús; Delgado, Esther; Hernández, Diego; Hernández, Elisa; Perles, Josefina; Zamora, Félix; IUCrData 1 (2016) x161883–; doi:10.1107/S2414314616018836

data_1544697
_publ_section_title
;
 Diisopropylammonium (3,6-dichlorobenzene-1,2-dithiolato)cuprato(III)
 tetrahydrofuran monosolvate
;
_journal_coeditor_code           SU4095
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161883
_journal_paper_doi               10.1107/S2414314616018836
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '(C6 H16 N) [Cu (C6 H2 Cl2 S2)2], C4 H8 O'
_chemical_formula_moiety         'C6 H16 N +, C12 H4 Cl4 Cu S4 -, C4 H8 O'
_chemical_formula_sum            'C22 H28 Cl4 Cu N O S4'
_chemical_formula_weight         656.03
_chemical_name_systematic
;
Diisopropylammonium (3,6-dichlorobenzene-1,2-dithiolato)cuprato(III)
tetrahydrofuran monosolvate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.616(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6487(8)
_cell_length_b                   8.8259(3)
_cell_length_c                   18.9730(8)
_cell_measurement_reflns_used    7896
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      22.6595
_cell_measurement_theta_min      2.5478
_cell_volume                     2949.5(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296.(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0457
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35036
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0456P)^2^+1.2611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                3766
_reflns_number_total             5305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4095sup1.cif
_cod_data_source_block           I
_cod_database_code               1544697
_shelx_hkl_checksum              68056
_shelx_res_checksum              78823
_cod_database_fobs_code 1544697