Coexistence of High-Tc Ferromagnetism and n-Type Electrical Conductivity in FeBi2Se4.
Ranmohotti, Kulugammana G. S.; Djieutedjeu, Honore; Lopez, Juan; Page, Alexander; Haldolaarachchige, Neel; Chi, Hang; Sahoo, Pranati; Uher, Ctirad; Young, David; Poudeu, Pierre F. P.; Journal of the American Chemical Society 137 (2015) 691–698; doi:10.1021/ja5084255

data_4123275
_publ_section_title
;
 Coexistence of High-Tc Ferromagnetism and n-Type Electrical Conductivity
 in FeBi2Se4.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              691
_journal_page_last               698
_journal_paper_doi               10.1021/ja5084255
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'Bi4 Fe2 Se8'
_chemical_formula_sum            'Bi4 Fe2 Se8'
_chemical_formula_weight         1579.45
_chemical_melting_point          930
_chemical_name_systematic
; 
Iron Bismuth Selenide (1/2/4) 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.931(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2972(13)
_cell_length_b                   4.1037(3)
_cell_length_c                   15.0380(14)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      3
_cell_volume                     744.12(12)
_computing_cell_refinement       'CELL (STOE & Cie GmbH, Darmstadt, 2000)'
_computing_data_collection       'EXPOSE (STOE & Cie GmbH, Darmstadt, 2000)'
_computing_data_reduction
'INTEGRATE (STOE & Cie GmbH, Darmstadt, 2000)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'IPDS-2T Stoe'
_diffrn_measurement_method
'fixed phi and incremental omega oscillation 0.5 degree, 5 min exposure time'
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6609
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    68.564
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
crystal description from video camera using FACEIT 
(STOE & Cie GmbH, Darmstadt, 2003) and optimized with X-SHAPE 
(STOE & Cie GmbH, Darmstadt, 2003) 
using set of equivalent reflections 
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    7.049
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1312.1
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.177
_refine_diff_density_min         -2.510
_refine_diff_density_rms         0.418
_refine_ls_extinction_coef       0.00141(12)
_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   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1140
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                1139
_reflns_number_total             1140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5084255_si_002.cif
_cod_data_source_block           FeBi2Se4-100K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4123274--4123276.cif.
;
_cod_original_cell_volume        744.12(11)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4123275