Room-Temperature Synthesis, Hydrothermal Recrystallization, and Properties of Metastable Stoichiometric FeSe
Fabian Nitsche; Til Goltz; Hans-Henning Klauss; Anna Isaeva; Ulrike Müller; Walter Schnelle; Paul Simon; Thomas Doert; Michael Ruck; Inorganic Chemistry 51 (2012) 7370–7376; doi:10.1021/ic300798p

data_4329645
_publ_contact_author_address
;
Fachrichtung Chemie und Lebensmittelchemie
Technische Universit\"at Dresden
D-01062
Germany
;
_publ_contact_author_email       thomas.doert@chemie.tu-dresden.de
_publ_contact_author_name        'PD. Dr. Thomas Doert'
_publ_section_title
;
 Room-Temperature Synthesis, Hydrothermal Recrystallization, and
 Properties of Metastable Stoichiometric FeSe
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7370
_journal_page_last               7376
_journal_paper_doi               10.1021/ic300798p
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Fe Se'
_chemical_formula_sum            'Fe Se'
_chemical_formula_weight         134.8
_chemical_name_systematic
;
iron selenide 
;
_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'
_audit_creation_method           'Jana2006 Version : 03/05/2011'
_audit_update_record
;
2012-03-28 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.7790(1)
_cell_length_b                   3.7790(1)
_cell_length_c                   5.5111(3)
_cell_measurement_temperature    293(2)
_cell_volume                     78.703(5)
_computing_structure_refinement  'Jana2006 (Petricek, 2006)'
_computing_structure_solution    'Jana2006 (Petricek, 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 PIXcel
_diffrn_measurement_device       'PANalytical X'Pert PRO'
_diffrn_radiation_monochromator  'curved Ge111-monochromator'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    97.839
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_density_diffrn    5.6868
_exptl_crystal_F_000             880
_pd_char_colour                  black
_pd_char_particle_morphology     platelets
_pd_meas_2theta_range_inc        0.026
_pd_meas_2theta_range_max        99.994
_pd_meas_2theta_range_min        10.008
_pd_meas_number_of_points        3462
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.026
_pd_proc_2theta_range_max        99.994
_pd_proc_2theta_range_min        10.008
_pd_proc_info_data_reduction     none
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0116
_pd_proc_ls_prof_wR_expected     0.0119
_pd_proc_ls_prof_wR_factor       0.0147
_pd_spec_mounting                'capillary spinner'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              30
_pd_spec_size_equat              0.2
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_number_constraints    0
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0429
_refine_ls_shift/su_mean         0.0182
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic300798p_si_002.cif
_cod_data_source_block           FeSe
_cod_original_cell_volume        78.701(5)
_cod_original_sg_symbol_H-M      'P 4/n m m:1'
_cod_database_code               4329645