Controlled Synthesis of Ternary II-II'-VI Nanoclusters and the Effects of Metal Ion Distribution on Their Spectral Properties
Marty W. DeGroot; Nicholas J. Taylor; John F. Corrigan; Inorganic Chemistry 44 (2005) 5447–5458; doi:10.1021/ic0481576

data_4309225
_publ_contact_author_address
;Department of Chemistry
The University of Western Ontario
London, Ontario, Canada
N6A 5B7
;
_publ_contact_author_email       corrigan@uwo.ca
_publ_contact_author_fax         (519)661-3022
_publ_contact_author_name        'John F. Corrigan'
_publ_contact_author_phone       (519)661-2111x86387
_publ_section_title
;
Controlled Synthesis of Ternary II-II'-VI Nanoclusters and the
Effects of Metal Ion Distribution on Their Spectral Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5447
_journal_page_last               5458
_journal_paper_doi               10.1021/ic0481576
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C181 H180 Cd17 P2 S30'
_chemical_formula_weight         5108.35
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 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                 90.239(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.2588(18)
_cell_length_b                   35.9324(19)
_cell_length_c                   35.100(2)
_cell_measurement_temperature    150(2)
_cell_volume                     43208(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.1280
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            145399
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.40
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.980
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             19296
_exptl_crystal_recrystallization_method
'overlayering reaction solution (toluene) with heptane'
_refine_diff_density_max         3.571
_refine_diff_density_min         -1.728
_refine_diff_density_rms         0.243
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         75212
_refine_ls_number_restraints     343
_refine_ls_restrained_S_all      1.337
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.1067
_refine_ls_shift/su_max          4.090
_refine_ls_shift/su_mean         0.319
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2538
_refine_ls_wR_factor_ref         0.2758
_reflns_number_gt                45484
_reflns_number_total             75212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0481576si20041230_030536_5.cif
_cod_data_source_block           complex6
_cod_original_sg_symbol_H-M      'I 2'
_cod_original_formula_sum        'C174 H172 Cd17 P2 S30.C7H8'
_cod_database_code               4309225