Synthesis, Characterization, and Bonding of Heteroatomic Clusters: Na13Cd20E7 (E = Pb, Sn), a Further Example of a Structure Containing Empty Icosahedra without an Element of Group 13
Evgeny Todorov; Slavi C. Sevov; Inorganic Chemistry 36 (1997) 4298–4302; doi:10.1021/ic970588j

data_4323607
_publ_section_title
;
 Synthesis, Characterization, and Bonding of Heteroatomic Clusters:
 Na13Cd20E7 (E = Pb, Sn), a Further Example of a Structure Containing
 Empty Icosahedra without an Element of Group 13
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4298
_journal_page_last               4302
_journal_paper_doi               10.1021/ic970588j
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'Cd20.09 Na13 Pb6.91'
_chemical_formula_weight         3988.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
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_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.992(2)
_cell_length_b                   15.992(2)
_cell_length_c                   15.992(2)
_cell_measurement_reflns_used    'Guinie powder pattern'
_cell_measurement_temperature    293(2)
_cell_volume                     4089.9(9)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)CAD4
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        SDP_Package_(Enraf-Nonius,_1985)
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       omega-2theta
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0481
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
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_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7697
_exptl_absorpt_correction_type   'empirical, psi scan'
_exptl_crystal_colour            gray-metallic
_exptl_crystal_density_diffrn    6.478
_exptl_crystal_description       paralelepiped
_exptl_crystal_F_000             6696
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.533
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.305
_refine_ls_extinction_coef       0.000080(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_goodness_of_fit_obs   1.119
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_refine_ls_number_reflns         672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_obs          0.0315
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0086P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0588
_refine_ls_wR_factor_obs         0.0479
_reflns_number_observed          468
_reflns_number_total             672
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970588j.cif
_cod_data_source_block           IC970588J
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0086P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0086P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4089.9(8)
_cod_database_code               4323607