Reversible Reconstructive Phase Transition of Ba2SnSe5: A New High Temperature Modification with Completely Different Structural Motifs
Mariya Zelinska; Abdeljalil Assoud; Christian Graf; Holger Kleinke; Inorganic Chemistry 49 (2010) 1090–1093; doi:10.1021/ic901989j

data_4314681
_publ_section_title
;
 Reversible Reconstructive Phase Transition of Ba2SnSe5: A New High
 Temperature Modification with Completely Different Structural Motifs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1090
_journal_page_last               1093
_journal_paper_doi               10.1021/ic901989j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Ba2 Se5 Sn'
_chemical_formula_weight         788.17
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.299(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3949(6)
_cell_length_b                   8.8656(6)
_cell_length_c                   12.5745(7)
_cell_measurement_temperature    298(2)
_cell_volume                     961.94(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7598
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    29.507
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.404618
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, SAINT'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.813
_refine_diff_density_min         -2.256
_refine_diff_density_rms         0.393
_refine_ls_extinction_coef       0.00032(12)
_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_ref   1.161
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0018P)^2^+4.7672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                2589
_reflns_number_total             2784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901989j_si_001.cif
_cod_data_source_block           beta-Ba2SnSe5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        961.94(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Ba2 Sn Se5'
_cod_database_code               4314681