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_4310787
_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         1107.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 98.149(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            17
_cell_length_a                   7.773(3)
_cell_length_b                   12.457(4)
_cell_length_c                   18.658(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1788.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17307
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    22.023
_exptl_crystal_density_diffrn    4.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_refine_diff_density_max         2.144
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         4198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                3028
_reflns_number_total             4198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0351545si20040128_104358_2.cif
_cod_data_source_block           b-KinSnSe4
_cod_original_cell_volume        1788.3(11)
_cod_database_code               4310787