Cooling of Melts: Kinetic Stabilization and Polymorphic Transitions in the KInSnSe4 System
Seong-Ju Hwang; Ratnasabapathy G. Iyer; Pantelis N. Trikalitis; Andrew G. Ogden; Mercouri G. Kanatzidis; Inorganic Chemistry 43 (2004) 2237–2239; doi:10.1021/ic0351545

data_4310788
_publ_section_title
;
 Cooling of Melts: Kinetic Stabilization and Polymorphic Transitions in
 the KInSnSe4 System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2237
_journal_page_last               2239
_journal_paper_doi               10.1021/ic0351545
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'In K Se4 Sn'
_chemical_formula_weight         588.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_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            12
_cell_length_a                   13.7849(11)
_cell_length_b                   13.7849(11)
_cell_length_c                   13.7849(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2619.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29081
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    22.553
_exptl_crystal_density_diffrn    4.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3048
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         1083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.296
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+107.2738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                1000
_reflns_number_total             1083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0351545si20040128_104358_3.cif
_cod_data_source_block           pa3x
_cod_database_code               4310788