Ternary Rare Earth Osmium Aluminides R7+xOs12Al61+y Belonging to a Structural Family with Layered Topology
Jens Niermann; Wolfgang Jeitschko; Inorganic Chemistry 43 (2004) 3264–3270; doi:10.1021/ic0303035

data_4310949
_publ_contact_author
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         Jeitschko, Wolfgang
         Institut f\"uer Anorganische und Analytische Chemie
         Universit\"at M\"unster
         Wilhelm-Klemm-Strasse 8
         48149 M\"unster
         Bundesrepublik Deutschland
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_publ_contact_author_email       jeitsch@uni-muenster.de
_publ_contact_author_fax         '049 251 833-3136'
_publ_contact_author_phone       '049 251 833-3120'
_publ_section_title
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 Ternary Rare Earth Osmium Aluminides R7+xOs12Al61+y Belonging to a
 Structural Family with Layered Topology
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3264
_journal_page_last               3270
_journal_paper_doi               10.1021/ic0303035
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Al61.51 Os12 Y7.86'
_chemical_formula_weight         4640.77
_chemical_name_systematic        Y7+xOs12Al61+y
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/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                120.00
_cell_formula_units_Z            1
_cell_length_a                   13.015(2)
_cell_length_b                   13.015(2)
_cell_length_c                   9.030(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1324.7(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 0.837
_diffrn_measured_fraction_theta_max 0.837
_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  0.2188
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11538
_diffrn_reflns_theta_full        34.96
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    38.174
_exptl_crystal_density_diffrn    5.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2018
_refine_diff_density_max         12.004
_refine_diff_density_min         -8.516
_refine_diff_density_rms         1.036
_refine_ls_extinction_coef       0.000062(7)
_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   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.247
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+340.6468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                410
_reflns_number_total             914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0303035_1.cif
_cod_data_source_block           193
_cod_depositor_comments
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The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
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'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

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Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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_cod_database_code               4310949