Structural and Magnetocaloric Properties of the New Ternary Silicides Gd6M5/3Si3with M = Co and Ni
Gaudin, Etienne; Tencé, Sophie; Weill, François; Rodriguez Fernandez, Jesus; Chevalier, Bernard; Chemistry of Materials 20 (2008) 2972–; doi:10.1021/cm8000859

data_4001167
_publ_section_title
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 Structural and Magnetocaloric Properties of the New Ternary Silicides
 Gd6M5/3Si3with M = Co and Ni
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_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2972
_journal_paper_doi               10.1021/cm8000859
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'Gd6 Ni1.667 Si3'
_chemical_formula_structural     'Gd6 Ni1.667 Si3'
_chemical_formula_sum            'Gd6 Ni1.667 Si3'
_chemical_formula_weight         1125.6
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   11.7123(4)
_cell_length_b                   11.7123(4)
_cell_length_c                   4.1705(2)
_cell_measurement_reflns_used    2217
_cell_measurement_temperature    120
_cell_measurement_theta_max      35
_cell_measurement_theta_min      5
_cell_volume                     495.45(3)
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_measurement_method       '/f scans + /w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7463
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         5.29
_exptl_absorpt_coefficient_mu    42.93
_exptl_absorpt_correction_T_max  0.438
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            metallic_dark_grey
_exptl_crystal_density_diffrn    7.5425
_exptl_crystal_description       block
_exptl_crystal_F_000             945
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.12
_refine_diff_density_min         -2.42
_refine_ls_extinction_coef       0.139(14)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.04
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_number_parameters     27
_refine_ls_number_reflns         807
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.0097
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                700
_reflns_number_total             807
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm8000859-file006.cif
_cod_data_source_block           Gd6Ni1.67Si3_120K
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               4001167