Tropochemical Cell-Twinning in the New Quaternary Bismuth Selenides KxSn6-2xBi2+xSe9 and KSn5Bi5Se13
Antje Mrotzek; Mercouri G. Kanatzidis; Inorganic Chemistry 42 (2003) 7200–7206; doi:10.1021/ic034252n

data_4312378
_publ_section_title
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 Tropochemical Cell-Twinning in the New Quaternary Bismuth Selenides
 KxSn6-2xBi2+xSe9 and KSn5Bi5Se13
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7200
_journal_page_last               7206
_journal_paper_doi               10.1021/ic034252n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Bi3 K Se9 Sn4'
_chemical_formula_weight         1851.44
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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            4
_cell_length_a                   4.2096(4)
_cell_length_b                   14.0056(14)
_cell_length_c                   32.451(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1913.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            6892
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    49.942
_exptl_crystal_density_diffrn    6.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3096
_refine_diff_density_max         2.744
_refine_diff_density_min         -3.221
_refine_diff_density_rms         0.373
_refine_ls_extinction_coef       0.000446(8)
_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   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1346
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.423
_refine_ls_shift/su_mean         0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0036P)^2^+183.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                1260
_reflns_number_total             1346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034252nsi20030308_085121_2.cif
_cod_data_source_block           KSn4Bi3Se9
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_database_code               4312378