Synthesis, Characterization, Electronic Structure, and Bonding of Heteroatomic Deltahedral Clusters: Na49Cd58.5Sn37.5, A Network Structure Containing the First Empty Icosahedron without a Group 13 Element and the Largest closo-Deltahedron
Evgeny Todorov; Slavi C. Sevov; Journal of the American Chemical Society 119 (1997) 2869–2876; doi:10.1021/ja964077s

data_4116945
_publ_section_title
;
 Synthesis, Characterization, Electronic Structure, and Bonding of
 Heteroatomic Deltahedral Clusters: Na49Cd58.5Sn37.5, A Network Structure
 Containing the First Empty Icosahedron without a Group 13 Element and the
 Largest closo-Deltahedron
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2869
_journal_page_last               2876
_journal_paper_doi               10.1021/ja964077s
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'Cd58.34 Na49 Sn37.69'
_chemical_formula_weight         12157.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.034(1)
_cell_length_b                   16.034
_cell_length_c                   50.64(1)
_cell_measurement_reflns_used    'Guinie powder pattern'
_cell_measurement_temperature    293(2)
_cell_volume                     11275(2)
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6947
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.320
_exptl_crystal_colour            gray-metallic
_exptl_crystal_density_diffrn    5.372
_exptl_crystal_description       paralelepiped
_exptl_crystal_F_000             15672
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.283
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       0.000014(1)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.224
_refine_ls_goodness_of_fit_obs   1.252
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_restrained_S_obs      1.252
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_obs          0.0329
_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^)+(0.0170P)^2^+294.9813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0721
_refine_ls_wR_factor_obs         0.0682
_reflns_number_observed          2136
_reflns_number_total             2474
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja964077s.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+294.9813P] 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^)+(0.0170P)^2^+294.9813P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4116945