Structural analysis of Gd~6~FeBi~2~ from single-crystal X-ray diffraction methods and electronic structure calculations
Zhang, Jiliang; Kang, Yong-Mook; Shan, Guangcun; Bobev, Svilen; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619004868

data_2021593
_publ_section_title
;
 Structural analysis of Gd~6~FeBi~2~ from single-crystal X-ray diffraction
 methods and electronic structure calculations
;
_journal_coeditor_code           FN3304
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619004868
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'Gd6 Fe Bi2'
_chemical_formula_moiety         'Bi2 Fe Gd6'
_chemical_formula_sum            'Bi2 Fe Gd6'
_chemical_formula_weight         1417.31
_chemical_name_systematic
;
Hexagadolinium iron bismuthide
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           189
_space_group_name_Hall           'P -6 -2'
_space_group_name_H-M_alt        'P -6 2 m'
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_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                   8.337(4)
_cell_length_b                   8.337(4)
_cell_length_c                   4.229(2)
_cell_measurement_reflns_used    456
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      4.82
_cell_volume                     254.6(2)
_computing_cell_refinement
;
SMART (Bruker, 2014)
;
_computing_data_collection
;
SMART (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
CrystalMaker (CrystalMaker, 2007)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2001)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2001)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2709
_diffrn_reflns_theta_full        29.49
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    74.208
_exptl_absorpt_correction_T_max  0.3652
_exptl_absorpt_correction_T_min  0.2069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            grey-silver
_exptl_crystal_density_diffrn    9.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.508
_refine_diff_density_min         -1.715
_refine_ls_abs_structure_details
;
(Flack, 1983)
;
_refine_ls_abs_structure_Flack   0.014(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0234
_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^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                285
_reflns_number_total             297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fn3304sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        254.5(2)
_cod_database_code               2021593
_cod_database_fobs_code 2021593