Crystal Structures of Sr4Sn2Se9 and Sr4Sn2Se10 and the Oxidation State of Tin in an Unusual Geometry
Regina Pocha; Dirk Johrendt; Inorganic Chemistry 43 (2004) 6830–6837; doi:10.1021/ic049663y

data_4311784
_publ_contact_author
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        Prof. Dr. D. Johrendt
        Department Chemie
        Ludwig-Maximilians-Universit\"at M\"unchen
        Butenandtstrasse 5-15 (Haus D)
        81377 M\"unchen
        Germany
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_publ_contact_author_email       dirk.johrendt@cup.uni-muenchen.de
_publ_contact_author_fax         '049  89 2180 - 77431'
_publ_contact_author_phone       '049  89 2180 - 77430'
_publ_section_title
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 Crystal Structures of Sr4Sn2Se9 and Sr4Sn2Se10 and the Oxidation State of
 Tin in an Unusual Geometry
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6830
_journal_page_last               6837
_journal_paper_doi               10.1021/ic049663y
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Se10 Sn2 Sr4'
_chemical_formula_weight         1377.46
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                   12.028(2)
_cell_length_b                   16.541(3)
_cell_length_c                   8.611(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1713.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0963
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23323
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    36.451
_exptl_absorpt_correction_T_max  0.1853
_exptl_absorpt_correction_T_min  0.0437
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faces indexed'
_exptl_crystal_density_diffrn    5.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         9.317
_refine_diff_density_min         -2.672
_refine_diff_density_rms         0.417
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.60(2)
_refine_ls_extinction_coef       0.00037(5)
_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   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         4984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0371P)^2^+42.4312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                4294
_reflns_number_total             4984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049663ysi20040315_093546_2.cif
_cod_data_source_block           Sr4Sn2Se10
_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               4311784