Characterization and Electrocatalytic Behavior of Layered Li2MnO3and Its Acid-Treated Form
Ngala, J. Katana; Alia, Shaun; Dobley, Arthur; Crisostomo, Vincent Mark B.; Suib, Steven L.; Chemistry of Materials 19 (2007) 229–; doi:10.1021/cm0616937

data_4001281
_publ_section_title
;
 Characterization and Electrocatalytic Behavior of Layered Li2MnO3and Its
 Acid-Treated Form
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              229
_journal_paper_doi               10.1021/cm0616937
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Li1.33 Mn0.67 O2'
_chemical_formula_weight         77.88
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2006-06-04T23:27
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-04T23:27  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.141(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            6
_cell_length_a                   4.9407(7)
_cell_length_b                   8.5277(6)
_cell_length_c                   5.0184(6)
_cell_volume                     199.75(4)
_computing_structure_refinement  GSAS
_diffrn_detector                 ?'Ge'
_diffrn_measurement_device_type  ?"XDS_Scintag2000"
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.85614
_exptl_absorpt_correction_T_min  0.38222
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.22207        0.70000    
Correction is not refined.
;
_pd_block_id
2006-06-04T23:27|LI2MN_S5|Katana_Ngala|xds_scintag2000
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        90.0
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        4001
_pd_phase_name
'from C:/Documents and Settings/John Ngala/My Documents/Refinement/'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        90.0
_pd_proc_2theta_range_min        10.0
_pd_proc_info_datetime           2006-06-04T23:27:08
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    260.366     2:   -272.660     3:    119.266     4:   -26.1880    
      5:   -16.9489     6:    28.4539    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.1082
_pd_proc_ls_prof_wR_expected     0.0464
_pd_proc_ls_prof_wR_factor       0.1485
_pd_proc_number_of_points        4001
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.20
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.11392
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.092
_reflns_d_resolution_low         4.741
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             181
_cod_data_source_file            cm0616937si20060720_115543.cif
_cod_data_source_block           LI2MN_S5_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (162
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (937 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4001281
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000