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_4309221
_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            'C108 H144 Cd8.8 P4 Se16 Zn1.2'
_chemical_formula_weight         3897.04
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3442(5)
_cell_length_b                   25.3442(5)
_cell_length_c                   20.2084(6)
_cell_measurement_reflns_used    14327
_cell_measurement_temperature    200(2)
_cell_volume                     12980.4(5)
_computing_cell_refinement       DenzoSMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DenzoSMN
_computing_molecular_graphics    SCHAKAL
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Phi frames plus omega to complete'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14327
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.58
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.205
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7418
_exptl_crystal_recrystallization_method
'overlayering reaction solution (toluene) with heptane'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7449
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.346
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+48.6166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                3935
_reflns_number_total             7449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0481576si20041230_030536_1.cif
_cod_data_source_block           Complex2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Integration' changed to
'integration' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C108 H144 Cd8.80 P4 Se16 Zn1.20'
_cod_database_code               4309221