[(Li0.8Fe0.2)OH]FeS and the ferromagnetic superconductors [(Li0.8Fe0.2)OH]Fe(S1-xSex) (0 < x ? 1)
U. Pachmayr; D. Johrendt; Chem.Commun. 51 (2015) 4689–; doi:10.1039/C5cc00038F

data_7116665
_publ_section_title
;
 [(Li0.8Fe0.2)OH]FeS and the ferromagnetic superconductors
 [(Li0.8Fe0.2)OH]Fe(S1-xSex) (0 < x ? 1)
;
_journal_name_full               Chem.Commun.
_journal_page_first              4689
_journal_paper_doi               10.1039/C5cc00038F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'Fe1.172 H Li0.828 O S'
_chemical_formula_weight         120.3
_chemical_properties_physical    'Air-sensitive, Heat-sensitive'
_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
;
'manual edited cif-file of Jana2006 Version : 03/05/2011'
;
_audit_update_record
;
2015-01-07 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7038(2)
_cell_length_b                   3.7038(2)
_cell_length_c                   8.8852(11)
_cell_measurement_temperature    293
_cell_volume                     121.888(18)
_computing_molecular_graphics    'DIAMOND 3.1b (Brandenburg, 2006)'
_computing_structure_refinement
;
'Jana2006 Version : 03/05/2011 (Petricek, Dusek, Palatinus, 2006)'
;
_computing_structure_solution
;
'Jana2006 Version : 03/05/2011 (Petricek, Dusek, Palatinus, 2006)'
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device
;
'three-cycle diffractometer with CCD detector'
;
_diffrn_measurement_device_type  'Bruker Quest'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1694
_diffrn_reflns_theta_full        30.38
_diffrn_reflns_theta_max         30.38
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    7.642
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction'  
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.2758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             116
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.31
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    3
_refine_ls_number_parameters     15
_refine_ls_number_reflns         143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.0424
_refine_ls_shift/su_mean         0.0094
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0444
_reflns_number_gt                112
_reflns_number_total             143
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5cc00038f2.cif
_cod_data_source_block           (Li0.828(5)Fe0.172(5)OH)FeS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 4a;-2a'
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Fe1.172 H1 Li0.828 O1 S1'
_cod_database_code               7116665