
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 15/03/2013'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'RSC Advances'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                'Pawel Piszora'
_publ_contact_author_address
; 
Department of Materials Chemistry
Faculty of Chemistry
Adam Mickiewicz University
Grunwaldzka 6, 60-780 Poznan, Poland
;
_publ_contact_author_email               'pawel@amu.edu.pl'
_publ_contact_author_fax                 '+48 61 829 1555'
_publ_contact_author_phone               '+48 61 829 1262'

_publ_requested_journal                  'RSC Advances'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
;  
Jolanta Darul             # name
;
; ?      # footnote
;
; 
Department of Materials Chemistry
Faculty of Chemistry
Adam Mickiewicz University
Umultowska 89b, 61-614 Poznan, Poland      # address
;
;  
Crystian Lathe             # name
;
; ?      # footnote
;
; 
Helmholtz Centre Potsdam
GFZ German Research Centre for Geosciences
Telegrafenberg 14473 Potsdam, Germany      # address
;
;  
Pawel Piszora             # name
;
; ?      # footnote
;
; 
Department of Materials Chemistry
Faculty of Chemistry
Adam Mickiewicz University
Umultowska 89b, 61-614 Poznan, Poland      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;
###############################################################################
#                                                                             #
#This CIF contains the data on the Li0.95Mn0.05O4 crystal structure as refined#
#by Rietveld method from powder X-ray data, and reported in an article        #
#by J. Darul et al. submitted to RSC Advances           		      #
#                                                                             #
###############################################################################
#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Li0.95 Mn2.05 O4'
_chemical_formula_weight                 183.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting                   tetragonal
_symmetry_space_group_name_H-M           'I 41/a m d'
_symmetry_space_group_name_Hall          '-I 4bd 2'
_symmetry_Int_Tables_number              141

loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -x+1/2,-y,z+1/2
 3   -y+1/4,x+3/4,z+1/4
 4   y+1/4,-x+1/4,z+3/4
 5   -x+1/2,y,-z+1/2
 6   x,-y,-z
 7   y+1/4,x+3/4,-z+1/4
 8   -y+1/4,-x+1/4,-z+3/4
 9   -x,-y,-z
 10  x+1/2,y,-z+1/2
 11  y+3/4,-x+1/4,-z+3/4
 12  -y+3/4,x+3/4,-z+1/4
 13  x+1/2,-y,z+1/2
 14  -x,y,z
 15  -y+3/4,-x+1/4,z+3/4
 16  y+3/4,x+3/4,z+1/4
 17  x+1/2,y+1/2,z+1/2
 18  -x,-y+1/2,z
 19  -y+3/4,x+1/4,z+3/4
 20  y+3/4,-x+3/4,z+1/4
 21  -x,y+1/2,-z
 22  x+1/2,-y+1/2,-z+1/2
 23  y+3/4,x+1/4,-z+3/4
 24  -y+3/4,-x+3/4,-z+1/4
 25  -x+1/2,-y+1/2,-z+1/2
 26  x,y+1/2,-z
 27  y+1/4,-x+3/4,-z+1/4
 28  -y+1/4,x+1/4,-z+3/4
 29  x,-y+1/2,z
 30  -x+1/2,y+1/2,z+1/2
 31  -y+1/4,-x+3/4,z+1/4
 32  y+1/4,x+1/4,z+3/4

_cell_length_a                           5.88602(19)
_cell_length_b                           5.88602(19)
_cell_length_c                           8.1417(3)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             282.070(16)

_cell_formula_units_Z                    4
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            4.3129
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     344
_exptl_crystal_colour                    black

_pd_spec_size_axial                      ?
_pd_spec_size_equat                      ?
_pd_spec_size_thick                      ?
_pd_spec_mounting                        ?
_pd_spec_mount_mode                      ?
_pd_spec_shape                           ?
_pd_char_particle_morphology             ?
_pd_char_colour                          black
_pd_prep_cool_rate                       ?
_pd_prep_pressure                        ?
_pd_prep_temperature                     1073

_exptl_absorpt_coefficient_mu            73.79
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?
_pd_instr_location
; ?
;
_pd_calibration_special_details
; ?
;

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_target                    ?
_diffrn_source_type                      ?
_diffrn_radiation_type                   'Cu K\a~1~'
_diffrn_radiation_wavelength             1.5406
_diffrn_radiation_monochromator          'Johansson monochromator'
_diffrn_measurement_device               'Bragg-Brentano geometry'
_diffrn_measurement_device_type          'BRUKER D8 Advance'
_diffrn_detector                         'silicon strip detector'
_diffrn_detector_type                    'LynxEye'

_pd_meas_scan_method                     'cont'
_pd_meas_special_details
; ?
;
_pd_meas_number_of_points                7282
_pd_meas_2theta_range_min                15.000
_pd_meas_2theta_range_max                119.992
_pd_meas_2theta_range_inc                0.014

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_pd_proc_ls_special_details
; ?
;
_pd_proc_ls_profile_function             'Pseudo-Voigt'
_pd_proc_ls_background_function          '16 Legendre polynoms'
_pd_proc_ls_pref_orient_corr             none
_pd_proc_ls_prof_R_factor                0.0502
_pd_proc_ls_prof_wR_factor               0.0799
_pd_proc_ls_prof_wR_expected             0.0336

_refine_special_details
; ?
;

_refine_ls_R_factor_gt                   0.0370
_refine_ls_wR_factor_gt                  0.0488
_refine_ls_R_factor_all                  0.0408
_refine_ls_wR_factor_all                 0.0489
_refine_ls_goodness_of_fit_all           2.38
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_parameters             26
_refine_ls_number_restraints             0
_refine_ls_number_constraints            1
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             ?
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0488
_refine_ls_shift/su_mean                 0.0034
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method             ?
_refine_ls_extinction_coef               ?

_pd_proc_2theta_range_min                15
_pd_proc_2theta_range_max                119.992
_pd_proc_2theta_range_inc                0.014
_pd_proc_wavelength                      ?

_pd_block_diffractogram_id               ?

_pd_proc_info_excluded_regions           ?
_pd_proc_info_data_reduction             ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Li  0.0012  0.0004
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mn -0.4969  2.8035
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O   0.0516  0.0335
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Li1 Li  0  0.75      0.125     Uiso 0.015(2)   4 0.95 d . . .
  Mn2 Mn  0  0.75      0.125     Uiso 0.015(2)   4 0.05 d . . .
  Mn1 Mn  0  0         0.5       Uiso 0.0119(3)  8 1    d . . .
  O1  O   0  0.9767(3) 0.7370(2) Uiso 0.0185(6) 16 1    d . . .

#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Li1 Mn2 . . 0 ?
  Li1 O1 . 3_654 1.9623(18) ?
  Li1 O1 . 20_354 1.9623(18) ?
  Li1 O1 . 21_546 1.9623(18) ?
  Li1 O1 . 6_576 1.9623(18) ?
  Mn2 O1 . 3_654 1.9623(18) ?
  Mn2 O1 . 20_354 1.9623(18) ?
  Mn2 O1 . 21_546 1.9623(18) ?
  Mn2 O1 . 6_576 1.9623(18) ?
  Mn1 O1 . 1_545 1.9345(18) ?
  Mn1 O1 . 19_554 1.9891(12) ?
  Mn1 O1 . 4_454 1.9891(12) ?
  Mn1 O1 . 6_566 1.9345(18) ?
  Mn1 O1 . 7_446 1.9891(12) ?
  Mn1 O1 . 24_546 1.9891(12) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  Mn2 Li1 O1 . . 3_654 0 ?
  Mn2 Li1 O1 . . 20_354 0 ?
  Mn2 Li1 O1 . . 21_546 0 ?
  Mn2 Li1 O1 . . 6_576 0 ?
  O1 Li1 O1 3_654 . 20_354 110.14(7) ?
  O1 Li1 O1 3_654 . 21_546 109.14(4) ?
  O1 Li1 O1 3_654 . 6_576 109.14(4) ?
  O1 Li1 O1 20_354 . 21_546 109.14(4) ?
  O1 Li1 O1 20_354 . 6_576 109.14(4) ?
  O1 Li1 O1 21_546 . 6_576 110.14(7) ?
  Li1 Mn2 O1 . . 3_654 0 ?
  Li1 Mn2 O1 . . 20_354 0 ?
  Li1 Mn2 O1 . . 21_546 0 ?
  Li1 Mn2 O1 . . 6_576 0 ?
  O1 Mn2 O1 3_654 . 20_354 110.14(7) ?
  O1 Mn2 O1 3_654 . 21_546 109.14(4) ?
  O1 Mn2 O1 3_654 . 6_576 109.14(4) ?
  O1 Mn2 O1 20_354 . 21_546 109.14(4) ?
  O1 Mn2 O1 20_354 . 6_576 109.14(4) ?
  O1 Mn2 O1 21_546 . 6_576 110.14(7) ?
  O1 Mn1 O1 1_545 . 19_554 96.06(6) ?
  O1 Mn1 O1 1_545 . 4_454 96.06(6) ?
  O1 Mn1 O1 1_545 . 6_566 180.0(5) ?
  O1 Mn1 O1 1_545 . 7_446 83.94(6) ?
  O1 Mn1 O1 1_545 . 24_546 83.94(6) ?
  O1 Mn1 O1 19_554 . 4_454 84.25(5) ?
  O1 Mn1 O1 19_554 . 6_566 83.94(6) ?
  O1 Mn1 O1 19_554 . 7_446 180.0(5) ?
  O1 Mn1 O1 19_554 . 24_546 95.75(5) ?
  O1 Mn1 O1 4_454 . 6_566 83.94(6) ?
  O1 Mn1 O1 4_454 . 7_446 95.75(5) ?
  O1 Mn1 O1 4_454 . 24_546 180.0(5) ?
  O1 Mn1 O1 6_566 . 7_446 96.06(6) ?
  O1 Mn1 O1 6_566 . 24_546 96.06(6) ?
  O1 Mn1 O1 7_446 . 24_546 84.25(5) ?
  Li1 O1 Mn2 19_565 . 19_565 0.0(5) ?
  Li1 O1 Mn1 19_565 . 1_565 120.86(9) ?
  Li1 O1 Mn1 19_565 . 3_555 121.30(6) ?
  Li1 O1 Mn1 19_565 . 20_455 121.30(6) ?
  Mn2 O1 Mn1 19_565 . 1_565 120.86(9) ?
  Mn2 O1 Mn1 19_565 . 3_555 121.30(6) ?
  Mn2 O1 Mn1 19_565 . 20_455 121.30(6) ?
  Mn1 O1 Mn1 1_565 . 3_555 95.78(6) ?
  Mn1 O1 Mn1 1_565 . 20_455 95.78(6) ?
  Mn1 O1 Mn1 3_555 . 20_455 95.42(8) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?

_computing_data_collection               ?
_computing_data_reduction                ?
_computing_cell_refinement               ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

