Synthesis, Characterization, and Rietveld Refinement of Tungsten-Framework-Doped Porous Manganese Oxide (K-OMS-2) Material
Calvert, Craig; Joesten, Raymond; Ngala, Katana; Villegas, Josanlet; Morey, Aimee; Shen, Xiongfei; Suib, Steven L.; Chemistry of Materials 20 (2008) 6382–; doi:10.1021/cm801146m

data_4001241
_publ_section_title
;
 Synthesis, Characterization, and Rietveld Refinement of
 Tungsten-Framework-Doped Porous Manganese Oxide (K-OMS-2) Material
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6382
_journal_paper_doi               10.1021/cm801146m
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'K0.07 Mn0.5 O W0'
_chemical_formula_weight         46.58
_chemical_name_systematic        ' ?'
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_audit_creation_date             2006-12-11T09:53
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-12-11T09:53  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   9.81605(14)
_cell_length_b                   9.81605
_cell_length_c                   2.85489(5)
_cell_volume                     275.082(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.81523
_exptl_absorpt_correction_T_min  0.08609
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.31883E-01    0.39786    
Correction is not refined.
;
_pd_block_id
2006-12-11T09:53|W-ATE1-50D|Katana_Ngala|Scintag_XDS2000
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        80.0
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        3751
_pd_phase_name
'from C:/Documents and Settings/Katana Ngala/My Documents/refinemen'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        80.0
_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2006-12-11T09:53:51
_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:    1060.03     2:   -1208.63     3:    727.052     4:   -383.116    
      5:    141.412     6:   -23.5858    
;
_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        0.0426
_pd_proc_ls_prof_wR_expected     0.0274
_pd_proc_ls_prof_wR_factor       0.0569
_pd_proc_number_of_points        3751
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.08
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.06145
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.215
_reflns_d_resolution_low         3.470
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              2
_reflns_limit_l_min              0
_reflns_number_total             106
_cod_data_source_file            cm801146m_si_001.cif
_cod_data_source_block           W-ATE1-50D_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 (87
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 (238 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        275.083(8)
_cod_original_sg_symbol_H-M      I4/m
_cod_original_formula_sum        'K0.07 Mn0.50 O W0.00'
_cod_database_code               4001241
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000