Stabilization of the Thermodynamically Favored Polymorph of Cadmium Chalcogenide Nanoparticles CdX (X = S, Se, Te) in the Polar Mesopores of SBA-15 Silica
Maekele Yosef; Andreas K. Schaper; Michael Fröba; Sabine Schlecht; Inorganic Chemistry 44 (2005) 5890–5896; doi:10.1021/ic050517h

data_4309349
_publ_contact_author_address
;Phillip-University of Marburg
Dept. of Chemistry
;
_publ_contact_author_email       schlecht@chemie.uni-marburg.de
_publ_contact_author_name        'Maekele Yosef, Sabine Schlecht'
_publ_contact_author_phone       0049/6421-2825902
_publ_section_title
;
Stabilization of the Thermodynamically Favored Polymorph of Cadmium
Chalcogenide Nanoparticles CdX (X = S, Se, Te) in the Polar Mesopores of
SBA-15 Silica
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5890
_journal_page_last               5896
_journal_paper_doi               10.1021/ic050517h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         C36H52Cd2N4Se4
_chemical_formula_sum            'C18 H26 Cd N2 Se2'
_chemical_formula_weight         1081.48
_chemical_melting_point          399
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 114.121(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0316(9)
_cell_length_b                   11.3545(7)
_cell_length_c                   14.6048(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1972.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  IPDS-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12474
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         1.71
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.799
_exptl_absorpt_correction_T_max  0.0212
_exptl_absorpt_correction_T_min  0.0160
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                3493
_reflns_number_total             3909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050517hsi20050516_122151_1.cif
_cod_data_source_block           Cd(SePh)2*TMEDA
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4309349