A Solution for Solution-Produced β-FeSe: Elucidating and Overcoming Factors that Prevent Superconductivity
Greenfield, Joshua T.; Kamali, Saeed; Lee, Kathleen; Kovnir, Kirill; Chemistry of Materials 27 (2015) 588–; doi:10.1021/cm5041612

data_4002152
_publ_section_title
;
 A Solution for Solution-Produced \b-FeSe: Elucidating and Overcoming
 Factors that Prevent Superconductivity
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              588
_journal_paper_doi               10.1021/cm5041612
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'Fe Se'
_chemical_formula_weight         134.59
_chemical_name_systematic        ' ?'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.77354(5)
_cell_length_b                   3.77354(5)
_cell_length_c                   5.52226(12)
_cell_measurement_temperature    295
_cell_volume                     78.635(2)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41373
_exptl_absorpt_coefficient_mu    7.32
_exptl_crystal_density_diffrn    5.684
_exptl_crystal_F_000             120
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        49.990
_pd_meas_2theta_range_min        0.500
_pd_meas_number_of_points        49497
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        49.99
_pd_proc_2theta_range_min        3.001
_pd_proc_ls_background_function  '30 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0511
_pd_proc_ls_prof_wR_expected     0.0654
_pd_proc_ls_prof_wR_factor       0.0612
_refine_ls_goodness_of_fit_all   0.94
_refine_ls_number_constraints    1
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.0221
_refine_ls_shift/su_mean         0.0123
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0450
_refine_ls_wR_factor_gt          0.0448
_cod_data_source_file            cm5041612_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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 4002151--4002154.cif.
;
_cod_original_sg_symbol_Hall     '-P 4a;-2a'
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Fe1 Se1'
_cod_database_code               4002152