Four High-Temperature Ferromagnets in the Hf‒Fe‒Sn System
Calta, Nicholas P.; Francisco, Melanie C.; Malliakas, Christos D.; Schlueter, John A.; Kanatzidis, Mercouri G.; Chemistry of Materials  (2014) 141117155215003–; doi:10.1021/cm503466a

data_4002628
_publ_section_title
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 Four High-Temperature Ferromagnets in the Hf--Fe--Sn System
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_journal_name_full               'Chemistry of Materials'
_journal_page_first              141117155215003
_journal_paper_doi               10.1021/cm503466a
_journal_year                    2014
_chemical_formula_sum            'Fe5 Hf1.823 Sn3.815'
_chemical_formula_weight         1057.5
_chemical_name_systematic        ' ?'
_space_group_IT_number           47
_space_group_ssg_name            Xmmm(00\g)000
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2 (1/2*x,1/2*y,z)'
_symmetry_space_group_name_H-M   'P m m m (2*a,2*b,c)'
_audit_creation_method           'Jana2006 Version : 14/11/2011'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7034(12)
_cell_length_b                   16.823(2)
_cell_length_c                   8.4473(10)
_cell_measurement_temperature    100
_cell_modulation_dimension       1
_cell_volume                     1378.9(3)
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.89
_diffrn_measured_fraction_theta_max 0.87
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0072
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8954
_diffrn_reflns_theta_full        33.76
_diffrn_reflns_theta_max         34.29
_diffrn_reflns_theta_min         2.51
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    50.934
_exptl_absorpt_correction_T_max  0.4677
_exptl_absorpt_correction_T_min  0.0364
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_density_diffrn    10.1845
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         8.94
_refine_diff_density_min         -9.25
_refine_ls_extinction_coef       580(90)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.14
_refine_ls_goodness_of_fit_ref   2.05
_refine_ls_number_constraints    0
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.0402
_refine_ls_shift/su_mean         0.0021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0064I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2143
_reflns_number_gt                1589
_reflns_number_total             1803
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm503466a_si_002.cif
_cod_data_source_block           modulated
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to /home/saulius/struct/CIF-dictionaries/IUCr/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.5 from 2014-11-21.

'_exptl_absorpt_correction_type' value 'Integration' changed to
'integration' according to
/home/saulius/struct/CIF-dictionaries/IUCr/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.5 from 2014-11-21.

Automatic conversion script
Id: cif_fix_values 3866 2015-08-17 15:13:47Z robertas 
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_cod_database_code               4002628