Zinc Chalcogenolate Complexes as Capping Agents in the Synthesis of Ternary II-II'-VI Nanoclusters: Structure and Photophysical Properties of [(N,N'-tmeda)5Zn5Cd11Se13(SePh)6(thf)2]
Marty W. DeGroot; Nicholas J. Taylor; John F. Corrigan; Journal of the American Chemical Society 125 (2003) 864–865; doi:10.1021/ja028800s

data_4113404
_publ_contact_author             'Dr John F. Corrigan'
_publ_contact_author_email       jfcorrig@uwo.ca
_publ_section_title
;
 Zinc Chalcogenolate Complexes as Capping Agents in the Synthesis of
 Ternary II-II'-VI Nanoclusters: Structure and Photophysical Properties of
 [(N,N'-tmeda)5Zn5Cd11Se13(SePh)6(thf)2]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              864
_journal_page_last               865
_journal_paper_doi               10.1021/ja028800s
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C77 H133 Cd11 N10 O2 Te19 Zn5'
_chemical_formula_weight         5218.58
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.153(1)
_cell_angle_beta                 67.873(1)
_cell_angle_gamma                62.286(1)
_cell_formula_units_Z            2
_cell_length_a                   18.2135(11)
_cell_length_b                   19.0174(11)
_cell_length_c                   22.9457(13)
_cell_measurement_reflns_used    6881
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.24
_cell_volume                     6293.9(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX '
_diffrn_measurement_method       Omega
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.1308
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35513
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    7.104
_exptl_absorpt_correction_T_max  0.7961
_exptl_absorpt_correction_T_min  0.5513
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.754
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4694
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.161
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         22085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                12621
_reflns_number_total             22085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja028800s-3_s2_3.cif
_cod_data_source_block           COMPLEX3
_cod_database_code               4113404