Six [Tp*WS3Cu2]-based clusters derived from [Et4N][Tp*WS3], Cu(i) salts and phosphine ligands: syntheses, structures and enhanced third-order NLO properties.
Zhou, Li-Kuan; Liu, Quan; Zhao, Xin; Hu, Fei-Long; Liu, Shu-Chen; Ren, Zhi-Gang; Sun, Zhen-Rong; Lang, Jian-Ping; Dalton transactions (Cambridge, England : 2003) 43 (2014) 4734–4744; doi:10.1039/c3dt53320d

data_7028671
_publ_section_title
;
 Six [Tp*WS3Cu2]-based clusters derived from [Et4N][Tp*WS3], Cu(i) salts
 and phosphine ligands: syntheses, structures and enhanced third-order NLO
 properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4734
_journal_page_last               4744
_journal_paper_doi               10.1039/c3dt53320d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C88 H96 B2 Cu4 N14 P4 S6 W2, 2(P F6), 1.25(C2 H3 N)'
_chemical_formula_sum            'C90.5 H99.75 B2 Cu4 F12 N15.25 P6 S6 W2'
_chemical_formula_weight         2650.77
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.530(2)
_cell_angle_beta                 86.989(2)
_cell_angle_gamma                81.579(2)
_cell_formula_units_Z            1
_cell_length_a                   12.9136(7)
_cell_length_b                   13.6447(8)
_cell_length_c                   14.9557(9)
_cell_measurement_reflns_used    9362
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.33
_cell_volume                     2588.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega 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  0.0511
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            126275
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.307
_exptl_absorpt_correction_T_max  0.9059
_exptl_absorpt_correction_T_min  0.5531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1318
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
 The solvent MeCN molecule were squeezed
;
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         9096
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+2.7472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                8370
_reflns_number_total             9096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53320d.txt
_cod_data_source_block           7^.^1.25MeCN
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C90.50 H99.75 B2 Cu4 F12 N15.25 P6 S6 W2'
_cod_database_code               7028671