Single Crystal Growth and Characterization of Superconducting LiFeAs
Morozov, Igor; Boltalin, Alexander; Volkova, Olga; Vasiliev, Alexander; Kataeva, Olga; Stockert, Ulrike; Abdel-Hafiez, Mahmoud; Bombor, Dirk; Bachmann, Anne; Harnagea, Luminita; Fuchs, Madeleine; Grafe, Hans-Joachim; Behr, Günter; Klingeler, Rüdiger; Borisenko, Sergey; Hess, Christian; Wurmehl, Sabine; Büchner, Bernd; Crystal Growth & Design 10 (2010) 4428–; doi:10.1021/cg1005538

data_4501852
_publ_section_title
;
 Single Crystal Growth and Characterization of Superconducting LiFeAs
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4428
_journal_paper_doi               10.1021/cg1005538
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'As Fe Li'
_chemical_formula_weight         137.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.7678(4)
_cell_length_b                   3.7678(4)
_cell_length_c                   6.3151(8)
_cell_measurement_reflns_used    764
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      3.23
_cell_volume                     89.651(18)
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_structure_solution    'Sheldrick, G. M. SHELXS-97.1990.'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker Kappa APEX II CCD'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '0.5 deg frames in phi and omega'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1243
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         6.31
_exptl_absorpt_coefficient_mu    26.129
_exptl_absorpt_correction_T_max  0.6231
_exptl_absorpt_correction_T_min  0.0952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.,2002)'
_exptl_crystal_colour            'metallic - black'
_exptl_crystal_density_diffrn    5.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             124
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                96
_reflns_number_total             101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1005538_si_001.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P4/nmm
_cod_database_code               4501852