Molecular nanocluster analogues of CdSe/ZnSe and CdTe/ZnTe core/shell nanoparticles
DeGroot, Marty W.; Taylor, Nicholas J.; Corrigan, John F.; Journal of Materials Chemistry 14 (2004) 654–; doi:10.1039/b312297b

data_7204756
_publ_section_title
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 Molecular nanocluster analogues of CdSe/ZnSe and CdTe/ZnTe core/shell
 nanoparticles
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_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              654
_journal_paper_doi               10.1039/b312297b
_journal_volume                  14
_journal_year                    2004
_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_density_method    'not measured'
_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            b312297b.txt
_cod_data_source_block           COMPLEX_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 
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_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7204756