Grown from lithium flux, the ErCo~5~Si~3.17~ silicide is a combination of disordered derivatives of the UCo~5~Si~3~ and Yb~6~Co~30~P~19~ structure types
Stetskiv, Andrij; Rozdzynska-Kielbik, Beata; Misztal, Renata; Pavlyuk, Volodymyr; Acta Crystallographica Section C 71 (2015) 506–510; doi:10.1107/S2053229615009791

data_2019970
_publ_section_title
;
 Grown from lithium flux, the ErCo~5~Si~3.17~ silicide is a combination of
 disordered derivatives of the UCo~5~Si~3~ and Yb~6~Co~30~P~19~ structure
 types
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              506
_journal_page_last               510
_journal_paper_doi               10.1107/S2053229615009791
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Er Co5 Si3.17'
_chemical_formula_moiety         '6(Co5 Er Si3), 2(Si0.50)'
_chemical_formula_sum            'Co30 Er6 Si19'
_chemical_formula_weight         3305.17
_chemical_name_systematic
;
Hexaerbium triacontacobalt enneakaidecasilicide
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/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                   14.88410(10)
_cell_length_b                   14.88410(10)
_cell_length_c                   3.68500(10)
_cell_measurement_reflns_used    10399
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      4.18
_cell_volume                     706.99(2)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
_diffrn_measurement_method       '\w 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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0106
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            10399
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         4.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    35.416
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.763
_exptl_crystal_density_meas      7.74
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.764
_refine_diff_density_min         -0.985
_refine_ls_extinction_coef       0.00177(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0163
_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^)+(0.0168P)^2^+3.5300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0376
_reflns_number_gt                623
_reflns_number_total             670
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fn3196sup1.cf
_cod_data_source_block           I
_cod_database_code               2019970
_cod_database_fobs_code 2019970