Soft Chemical Control of Superconductivity in Lithium Iron Selenide Hydroxides Li1-xFex(OH)Fe1-ySe.
Sun, Hualei; Woodruff, Daniel N.; Cassidy, Simon J.; Allcroft, Genevieve M.; Sedlmaier, Stefan J.; Thompson, Amber L.; Bingham, Paul A.; Forder, Susan D.; Cartenet, Simon; Mary, Nicolas; Ramos, Silvia; Foronda, Francesca R.; Williams, Benjamin H.; Li, Xiaodong; Blundell, Stephen J.; Clarke, Simon J.; Inorganic chemistry 54 (2015) 1958–1964; doi:10.1021/ic5028702

data_4342294
_publ_section_title
;
 Soft Chemical Control of Superconductivity in Lithium Iron Selenide
 Hydroxides Li1-xFex(OH)Fe1-ySe.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1958
_journal_page_last               1964
_journal_paper_doi               10.1021/ic5028702
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        'hydrothermal synthesis'
_chemical_formula_moiety         'Fe1.10 H1 Li0.82 O1 Se1'
_chemical_formula_sum            'Fe1.1 H Li0.82 O Se'
_chemical_formula_weight         162.89
_chemical_name_systematic        'Lithium iron selenide hydroxide'
_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_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-08-18
_audit_creation_method           CRYSTALS_ver_14.43
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8249(1)
_cell_length_b                   3.8249(1)
_cell_length_c                   9.2378(7)
_cell_measurement_reflns_used    1072
_cell_measurement_temperature    100
_cell_measurement_theta_max      31
_cell_measurement_theta_min      4
_cell_volume                     135.148(11)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Refinement of known structure'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'CrystalLogic Kappa (3 circle)'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            249
_diffrn_reflns_theta_full        29.445
_diffrn_reflns_theta_max         31.661
_diffrn_reflns_theta_min         4.277
_diffrn_source                   Synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.194
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.003
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             147.935
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.001
_refine_diff_density_max         2.53
_refine_diff_density_min         -2.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         181
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.0000346
_refine_ls_shift/su_mean         0.0000039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.00P)^2^ + 3.43P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0758
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0758
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                163
_reflns_number_total             181
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.93
_oxford_diffrn_Wilson_scale      0.07
_oxford_refine_ls_r_factor_ref   0.0403
_oxford_refine_ls_scale          9.9(11)
_oxford_reflns_number_all        181
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 021dnw14
_cod_data_source_file            ic5028702_si_002.cif
_cod_data_source_block           021dnw14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342284--4342295.cif.

The following automatic conversions were performed:
'_symmetry_space_group_number' data item was removed -- it should
have been renamed to '_space_group_IT_number' as specified in the
replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst',
but the replacement data item was already present in the data block
and had the same value as the '_symmetry_space_group_number' data
item.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 4/n m m '
_cod_original_formula_sum        'Fe1.10 H1 Li0.82 O1 Se1'
_cod_database_code               4342294
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S FE(1,OCC) 
CONT H(1,Z,U[ISO]) 
RIDE LI(1,X'S,U'S) FE(2,X'S,U'S) 
EQUIV LI(1,OCC) FE(2,OCC) 
WEIGHT -1 FE(2,OCC) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
DIST  0.91 , 0.01 =      H(1) TO O(1) 
REST  0.033, 0.002 = H(1,U[ISO]) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;