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_4323194
_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            'Cd2 K0.37'
_chemical_formula_weight         239.17
_chemical_name_systematic
;
K0.4Cd2
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c 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                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.169(1)
_cell_length_b                   9.169(1)
_cell_length_c                   2.8779(5)
_cell_measurement_temperature    293(2)
_cell_volume                     241.95(6)
_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-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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0091
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            778
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.14
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.766
_exptl_crystal_colour            gray-metallic
_exptl_crystal_density_diffrn    6.566
_exptl_crystal_description       needle
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.0293(19)
_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   1.323
_refine_ls_goodness_of_fit_obs   1.323
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         72
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.323
_refine_ls_restrained_S_obs      1.323
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_obs          0.0132
_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^)+(0.0176P)^2^+0.5724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0313
_refine_ls_wR_factor_obs         0.0313
_reflns_number_observed          72
_reflns_number_total             72
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980777h_1.cif
_cod_data_source_block           K0.4Cd2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+0.5724P] 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^)+(0.0176P)^2^+0.5724P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323194