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_4001242
_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            'K0.064 Mn0.494 O W0.006'
_chemical_formula_weight         46.78
_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             2007-03-15T00:01
_audit_creation_method           from
_audit_update_record
' 2007-03-15T00:01 Initial CIF as created by GSAS2CIF    '
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.80411(15)
_cell_length_b                   9.80411
_cell_length_c                   2.85201(5)
_cell_volume                     274.137(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.74695
_exptl_absorpt_correction_T_min  0.19863
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 3 
 Surface roughness abs. correction (Suortti)   
Terms = 0.10778 0.7     
Correction is not refined.     
;
_pd_block_id
2007-03-15T00:01|W-ATE1-75E|Katana_Ngala|Scintag_XDS2000
_pd_calc_method                  Rietveld
_pd_instr_location               ' ?           '
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        80
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        3751
_pd_phase_name                   from
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        80
_pd_proc_2theta_range_min        5
_pd_proc_info_datetime           2007-03-15T00:01:28
_pd_proc_info_excluded_regions   ' ?           '
_pd_proc_ls_background_function
; GSAS Background function number 1 with 6 terms.
 Shifted Chebyshev function of 1st kind  
 1:00 982.335 2:00 -1190 3:00 759.979 4:00 -423.745
 5:00 171.821 6:00 -34.6233    
;
_pd_proc_ls_peak_cutoff          0.005
_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 0.005 times the peak
 Aniso. broadening axis 0 0 1       
;
_pd_proc_ls_prof_R_factor        0.0394
_pd_proc_ls_prof_wR_expected     0.0288
_pd_proc_ls_prof_wR_factor       0.0532
_pd_proc_number_of_points        3751
_pd_spec_mounting                ' ?      '
_refine_ls_goodness_of_fit_all   1.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.06417
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.214
_reflns_d_resolution_low         3.466
_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_002.cif
_cod_data_source_block           W-ATE1-75E_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 

2024-06-03
Formula introduced to include all present elements
(only potassium was indicated)
                 miguel
;
_cod_original_formula_sum            K0.06
_cod_original_cell_volume        274.137(9)
_cod_original_sg_symbol_H-M      I
_cod_database_code               4001242