The mixed-valent copper thiolate complex hexakis{μ~3~-2-[(1,3-dimethylimidazolidene)amino]benzenethiolato}dicopper(II)tetracopper(I) bis(hexafluoridophosphate) acetonitrile disolvate dichloromethane disolvate
Neuba, Adam; Flörke, Ulrich; Henkel, Gerald; Acta Crystallographica Section E 69 (2013) m54–m55; doi:10.1107/S1600536812050428

data_2237205
_publ_section_title
;
 The mixed-valent copper thiolate complex
 hexakis{\m~3~-2-[(1,3-dimethylimidazolidene)amino]benzenethiolato}dicopper(II)tetracopper(I)
 bis(hexafluoridophosphate) acetonitrile disolvate dichloromethane
 disolvate
;
_journal_coeditor_code           NR2037
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m54
_journal_page_last               m55
_journal_paper_doi               10.1107/S1600536812050428
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Cu6 (C11 H14 N3 S)6] (P F6)2, 2C2 H3 N, 2C H2 Cl2'
_chemical_formula_moiety
'C66 H84 Cu6 N18 S6 2+, 2(F6 P -), 2(C H2 Cl2), 2(C2 H3 N)'
_chemical_formula_sum            'C72 H94 Cl4 Cu6 F12 N20 P2 S6'
_chemical_formula_weight         2245.01
_chemical_name_systematic
;
Hexakis{\m~3~-2-[(1,3-
dimethylimidazolidene)amino]benzenethiolato}dicopper(II)tetracopper(I)
bis(hexafluoridophosphate) acetonitrile disolvate dichloromethane disolvate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.371(4)
_cell_angle_beta                 94.768(4)
_cell_angle_gamma                102.691(4)
_cell_formula_units_Z            1
_cell_length_a                   13.019(2)
_cell_length_b                   13.687(3)
_cell_length_c                   13.875(3)
_cell_measurement_reflns_used    5162
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.43
_cell_volume                     2257.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18315
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  0.6676
_exptl_absorpt_correction_T_min  0.5117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1142
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.904
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+1.3720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                8260
_reflns_number_total             10640
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nr2037.cif
_cod_data_source_block           I
_cod_original_cell_volume        2257.8(7)
_cod_database_code               2237205
_cod_database_fobs_code          2237205