The synthesis and magnetic properties of BaFe2Se3 single crystals
Gao, Juanjuan; Teng, Yifei; Liu, Wei; Chen, Shufan; Tong, Wenming; Li, Min; Zhao, Xudong; Liu, Xiaoyang; RSC Adv. 7 (2017) 30433–; doi:10.1039/C7RA03031B

data_7228468
_publ_section_title
;
 The synthesis and magnetic properties of BaFe2Se3 single crystals
;
_journal_issue                   48
_journal_name_full               'RSC Adv.'
_journal_page_first              30433
_journal_paper_doi               10.1039/C7RA03031B
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'Ba Fe1.95 Se3'
_chemical_formula_weight         483.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-12 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.936(2)
_cell_length_b                   5.4322(10)
_cell_length_c                   9.1679(18)
_cell_measurement_reflns_used    1681
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      2.80
_cell_volume                     594.44(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2889
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         2.802
_exptl_absorpt_coefficient_mu    29.464
_exptl_crystal_density_diffrn    5.399
_exptl_crystal_description       block
_exptl_crystal_F_000             835
_refine_diff_density_max         1.535
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+24.2635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                555
_reflns_number_total             570
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra03031b1.cif
_cod_data_source_block           sad
_cod_original_cell_volume        594.4(2)
_cod_database_code               7228468
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              10473