Intercalating Anions between Terminated Anion Layers: Unusual Ionic S-Se Bonds and Hole-Doping Induced Superconductivity in S<sub>0.24</sub>(NH<sub>3</sub>)<sub>0.26</sub>Fe<sub>2</sub>Se<sub>2</sub>.
Sun, Ruijin; Jin, Shifeng; Gu, Lin; Zhang, Qinghua; Huang, Qingzhen; Ying, Tianping; Peng, YiRan; Deng, Jun; Yin, Zhiping; Chen, Xiaolong; Journal of the American Chemical Society 141 (2019) 13849–13857; doi:10.1021/jacs.9b05899

data_4128819
_publ_section_title
;
 Intercalating Anions between Terminated Anion Layers: Unusual Ionic S-Se
 Bonds and Hole-Doping Induced Superconductivity in
 S<sub>0.24</sub>(NH<sub>3</sub>)<sub>0.26</sub>Fe<sub>2</sub>Se<sub>2</sub>.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13849
_journal_page_last               13857
_journal_paper_doi               10.1021/jacs.9b05899
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'Fe4 N0.48 S0.24 Se4'
_chemical_formula_weight         553.6456
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8528(2)
_cell_length_b                   3.8528(2)
_cell_length_c                   15.2330(3)
_cell_measurement_reflns_used    366
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      5.35
_cell_volume                     226.120(17)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'Bruker D8 VENTURE PHOTO II'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            366
_diffrn_reflns_theta_full        25.58
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         5.35
_exptl_absorpt_coefficient_mu    22.350
_exptl_crystal_density_diffrn    4.066
_exptl_crystal_description       plate
_exptl_crystal_F_000             247.2
_exptl_crystal_size_max          0.000152
_exptl_crystal_size_mid          0.000066
_exptl_crystal_size_min          0.000011
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.169
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_number_constraints    0
_refine_ls_number_parameters     4
_refine_ls_number_reflns         88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.0236
_refine_ls_shift/su_mean         0.0178
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.068
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                79
_reflns_number_total             88
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja9b05899_si_001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        226.12(2)
_cod_database_code               4128819