Synthesis and Properties of SmO0.5F0.5BiS2 and Enhancement in Tc in La1-ySmyO0.5F0.5BiS2.
Thakur, Gohil Singh; Selvan, Ganesan Kalai; Haque, Zeba; Gupta, Laxmi Chand; Samal, Saroj Lochan; Arumugam, Sonachalam; Ganguli, Ashok Kumar; Inorganic chemistry 54 (2015) 1076–1081; doi:10.1021/ic5023938

data_4342085
_publ_section_title
;
 Synthesis and Properties of SmO0.5F0.5BiS2 and Enhancement in Tc in
 La1-ySmyO0.5F0.5BiS2.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1076
_journal_page_last               1081
_journal_paper_doi               10.1021/ic5023938
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Bi F0.5 O0.5 S2 Sm'
_chemical_formula_weight         440.95
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m'
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0180(14)
_cell_length_b                   4.0180(14)
_cell_length_c                   13.534(3)
_cell_measurement_reflns_used    213
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.811
_cell_measurement_theta_min      1.505
_cell_volume                     218.50(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1096
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.811
_diffrn_reflns_theta_min         1.505
_exptl_absorpt_coefficient_mu    54.284
_exptl_absorpt_correction_T_max  0.052
_exptl_absorpt_correction_T_min  0.012
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.702
_exptl_crystal_description       needle
_exptl_crystal_F_000             371
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.052
_exptl_transmission_factor_min   0.012
_refine_diff_density_max         3.940
_refine_diff_density_min         -2.939
_refine_diff_density_rms         0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0578P)^2^+5.2286P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                181
_reflns_number_total             213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5023938_si_002.cif
_cod_data_source_block           sg2ax
_cod_depositor_comments
;Adding full bibliography for 4342085.cif.

The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        218.50(16)
_cod_original_formula_sum        'Bi F0.50 O0.50 S2 Sm'
_cod_database_code               4342085
_shelx_estimated_absorpt_t_min   0.012
_shelx_estimated_absorpt_t_max   0.052
_shelxl_version_number           2013-2
_shelx_res_checksum              51085
_shelx_hkl_checksum              5386