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_4113403
_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            'C86 H150 Cd11 N10 O5 Se19 Zn5'
_chemical_formula_weight         4467.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.3933(14)
_cell_length_b                   36.592(3)
_cell_length_c                   46.151(4)
_cell_measurement_reflns_used    9493
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.22
_cell_volume                     29373(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1765
_diffrn_reflns_av_sigmaI/netI    0.1676
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            131518
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    7.103
_exptl_absorpt_correction_T_max  0.4846
_exptl_absorpt_correction_T_min  0.2760
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'face-indexed analytical'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_description       Prism
_exptl_crystal_F_000             16800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         20404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.0927
_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^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                10726
_reflns_number_total             20404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja028800s-3_s2_2.cif
_cod_data_source_block           COMPLEX2
_cod_database_code               4113403