Magnetic and magnetocaloric properties of the new R3Co4+xAl12-x (R : Tb to Er) with the Gd3Ru4Al12 structure-type
Mathieu Pasturel; Nabil Nasri; Besma Belgacem; Thierry Guizouarn; Olivier Tougait; Rached BEN HASSEN; Henri Noel; Mendeley 1 (2017) 1–2; doi:10.17632/pjk3gshszy.2

data_1548778
_publ_section_title
;
 Magnetic and magnetocaloric properties of the new R3Co4+xAl12-x (R : Tb
 to Er) with the Gd3Ru4Al12 structure-type
;
_journal_name_full               Mendeley
_journal_page_first              1
_journal_page_last               2
_journal_paper_doi               10.17632/pjk3gshszy.2
_journal_volume                  1
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Al11.80 Co4.20 Er3'
_chemical_formula_sum            'Al11.8 Co4.2 Er3'
_chemical_formula_weight         1067.81
_chemical_name_common            Er3Co4Al12
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.6300(10)
_cell_length_b                   8.6300(10)
_cell_length_c                   9.2440(10)
_cell_measurement_reflns_used    14376
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.106
_cell_measurement_theta_min      2.546
_cell_measurement_wavelength     0.71073
_cell_volume                     596.23(12)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.7122E-2
_diffrn_orient_matrix_UB_12      0.101371
_diffrn_orient_matrix_UB_13      -0.578454E-1
_diffrn_orient_matrix_UB_21      0.55559E-2
_diffrn_orient_matrix_UB_22      0.645805E-1
_diffrn_orient_matrix_UB_23      0.914565E-1
_diffrn_orient_matrix_UB_31      0.133595
_diffrn_orient_matrix_UB_32      0.59013E-1
_diffrn_orient_matrix_UB_33      -0.7197E-3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15284
_diffrn_reflns_theta_full        41.98
_diffrn_reflns_theta_max         41.98
_diffrn_reflns_theta_min         3.51
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.393
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(see. Sheldrick, G. M. (2002) SADABS Bruker AXS Inc., Madison, Wisconsin, USA)
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.028
_refine_diff_density_max         2.886
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.326
_refine_ls_extinction_coef       0.00036(15)
_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   1.121
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     28
_refine_ls_number_reflns         825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.9674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                693
_reflns_number_total             825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Er3Co4Al12_archive.cif
_cod_data_source_block           er3co4al12_sad
_cod_original_sg_number          0
_cod_original_sg_symbol_H-M      P63/mmc
_cod_original_formula_sum        'Al11.80 Co4.20 Er3'
_cod_database_code               1548778