Intermetallic Frameworks: Synthesis, Characterization, and Bonding of K0.4Cd2 and Na26Cd141
Evgeny Todorov; Slavi C. Sevov; Inorganic Chemistry 37 (1998) 6341–6345; doi:10.1021/ic980777h

data_4323195
_publ_section_title
;
 Intermetallic Frameworks: Synthesis, Characterization, and Bonding of
 K0.4Cd2 and Na26Cd141
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6341
_journal_page_last               6345
_journal_paper_doi               10.1021/ic980777h
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'Cd141 Na26'
_chemical_formula_weight         16446.14
_chemical_name_systematic
;
Na26Cd141
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_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            1
_cell_length_a                   21.306(3)
_cell_length_b                   21.306(3)
_cell_length_c                   9.625(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3783.9(11)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_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
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2683
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         2.12
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.382
_exptl_crystal_colour            gray-metallic
_exptl_crystal_density_diffrn    7.217
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             7054
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.636
_refine_diff_density_min         -1.602
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       0.000041(5)
_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   1.095
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_obs          0.0299
_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^)+(0.0188P)^2^+10.2398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0634
_refine_ls_wR_factor_obs         0.0572
_reflns_number_observed          1058
_reflns_number_total             1341
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980777h_2.cif
_cod_data_source_block           Na26Cd141
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+10.2398P] 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^)+(0.0188P)^2^+10.2398P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3783.9(10)
_cod_database_code               4323195