Crystal structure of yttrium gallium antimonide, Y5Ga1.24Sb2.77
Yan, Chang; Zhao, Meng; Gao, Ju; Yao, Jinlei; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 331–332; doi:10.1515/ncrs-2016-0312

data_8106527
_publ_section_title
;
 Crystal structure of yttrium gallium antimonide, Y5Ga1.24Sb2.77
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              331
_journal_page_last               332
_journal_paper_doi               10.1515/ncrs-2016-0312
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'Ga1.24 Sb2.77 Y5'
_chemical_formula_weight         867.29
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9629(13)
_cell_length_b                   15.175(2)
_cell_length_c                   7.9795(11)
_cell_measurement_reflns_used    1312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      2.68
_cell_volume                     964.2(2)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Red32
_computing_molecular_graphics    'Diamond 2.1c [11]'
_computing_publication_material  'SHELXL-97 [10]'
_computing_structure_refinement  'SHELXL-97 [10]'
_computing_structure_solution    'SHELXS-97 [10]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'STOE IPDSII'
_diffrn_measurement_method       'omega scan'
_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  0.1749
_diffrn_reflns_av_sigmaI/netI    0.1827
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7461
_diffrn_reflns_theta_full        29.22
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    40.636
_exptl_absorpt_correction_T_max  0.2231
_exptl_absorpt_correction_T_min  0.1179
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    5.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1497
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.046
_refine_diff_density_max         2.993
_refine_diff_density_min         -3.286
_refine_diff_density_rms         0.492
_refine_ls_extinction_coef       0.00080(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   0.892
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0701
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                727
_reflns_number_total             1312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0312_suppl.cif
_cod_data_source_block           pnma
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               8106527