A ternary Cu-Sn-S cluster complex-(NBu(4))[Cu(19)S(28)(SnPh)(12)(PEt(2)Ph)(3)].
Eichhöfer, Andreas; Jiang, Jijun; Lebedkin, Sergei; Fenske, Dieter; McDonald, Daniel G.; Corrigan, John F.; Su, Cheng-Yong; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3321–3327; doi:10.1039/c2dt11840h

data_7018191
_publ_section_title
;
 A ternary Cu-Sn-S cluster
 complex-(NBu(4))[Cu(19)S(28)(SnPh)(12)(PEt(2)Ph)(3)].
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3321
_journal_page_last               3327
_journal_paper_doi               10.1039/c2dt11840h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'[Li(C4H8O)4][Cu19(SnC6H5)12S28(P(C2H5)2C6H5)3]'
_chemical_formula_sum            'C122 H147 Cu19 Li O5 P3 S28 Sn12'
_chemical_formula_weight         5322.47
_chemical_name_systematic
;
?
;
_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                 93.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.333(4)
_cell_length_b                   29.580(6)
_cell_length_c                   34.687(7)
_cell_measurement_reflns_used    145678
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      1.18
_cell_volume                     17754(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            115868
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    4.270
_exptl_absorpt_correction_T_max  0.5622
_exptl_absorpt_correction_T_min  0.3508
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            'yellow orange'
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             10264
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1321
_refine_ls_number_reflns         31482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                26578
_reflns_number_total             31482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11840h.txt
_cod_data_source_block           1
_cod_original_cell_volume        17754(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7018191