Synthesis, crystal structure and physical properties of [Li0.85Fe0.15OH][FeS]
Zhang, Xian; Lai, Xiaofang; Yi, Na; He, Jianqiao; Chen, Haijie; Zhang, Hui; Lin, Jianhua; Huang, Fuqiang; RSC Adv. 5 (2015) 38248–; doi:10.1039/C5RA04037J

data_7220201
_publ_section_title
;
 Synthesis, crystal structure and physical properties of
 [Li0.85Fe0.15OH][FeS]
;
_journal_issue                   48
_journal_name_full               'RSC Adv.'
_journal_page_first              38248
_journal_paper_doi               10.1039/C5RA04037J
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'Fe1.15 H Li0.85 O S'
_chemical_formula_weight         119.1912
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-28 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.6886(3)
_cell_length_b                   3.6886(3)
_cell_length_c                   8.9149(14)
_cell_measurement_reflns_used    184
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.1670
_cell_measurement_theta_min      5.9240
_cell_volume                     121.29(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            254
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         4.57
_exptl_absorpt_coefficient_mu    7.530
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             80
_exptl_crystal_size_max          0.1039
_exptl_crystal_size_mid          0.1039
_exptl_crystal_size_min          0.0389
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.10(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                103
_reflns_number_total             121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra04037j1.cif
_cod_data_source_block           exp_4551
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'H Fe1.15 Li0.85 O S'
_cod_database_code               7220201