Crystal structure of the ternary silicide Gd~2~Re~3~Si~5~
Fedyna, Vitaliia; Kozak, Roksolana; Gladyshevskii, Roman; Acta Crystallographica Section E 70 (2014) 469–470; doi:10.1107/S1600536814024234

data_2240191
_publ_section_title
;
 Crystal structure of the ternary silicide Gd~2~Re~3~Si~5~
;
_journal_coeditor_code           FJ2683
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              469
_journal_page_last               470
_journal_paper_doi               10.1107/S1600536814024234
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Gd2 Re3 Si5'
_chemical_formula_moiety         'Gd2 Re3 Si5'
_chemical_formula_sum            'Gd2 Re3 Si5'
_chemical_formula_weight         1013.55
_chemical_name_systematic
;
Digadolinium trirhenium pentasilicide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.95564(13)
_cell_length_b                   10.95564(13)
_cell_length_c                   5.56326(11)
_cell_measurement_reflns_used    8564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3976
_cell_measurement_theta_min      1.8553
_cell_volume                     667.736(17)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_molecular_graphics
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<i>DIAMOND</i> (Brandenburg, 2006)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>WinGX</i> (Farrugia,
2012)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Agilent Xcalibur Onyx'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11378
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.459
_diffrn_reflns_theta_min         2.629
_exptl_absorpt_coefficient_mu    74.550
_exptl_absorpt_correction_T_max  0.194
_exptl_absorpt_correction_T_min  0.015
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012; analytical numeric absorption
correction using a multi-faceted crystal model (Clark & Reid, 1995)]
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    10.082
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.1578
_exptl_crystal_size_mid          0.1030
_exptl_crystal_size_min          0.0224
_refine_diff_density_max         2.354
_refine_diff_density_min         -2.444
_refine_ls_extinction_coef       0.00016(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+8.3500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                481
_reflns_number_total             502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2683sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        667.74(2)
_cod_database_code               2240191
_cod_database_fobs_code          2240191
_shelx_hkl_checksum              56031
_shelx_res_checksum              74751
_shelxl_version_number           2.014