(Na,Ω)5[MnO2]13 does not have the romanèchite framework: a new tunnel structure determined and refined by EDT and synchrotron powder diffraction.
Mugnaioli, Enrico; Gemmi, Mauro; Merlini, Marco; Gregorkiewitz, Miguel; Acta Crystallographica, Section B 72 (2016) 893–903; doi:10.1107/S2052520616015651

data_2108439
_publ_contact_author_address
; Dept of Physical, Earth and Environmental Sciences, University of Siena, 
via Laterina 8, I-53100 Siena, Italy
;
_publ_contact_author_email       gregormigu@gmail.com
_publ_contact_author_name        'M Gregorkiewitz'
_publ_contact_author_phone       +390577233810
_publ_section_title
;
 (Na,\W)5[MnO2]13 does not have the roman\`echite framework: a new tunnel
 structure determined and refined by EDT and synchrotron powder
 diffraction.
;
_publ_section_title_footnote     ' \W stands for 'vacancy''
_journal_coden_ASTM              ASBSDK
_journal_coden_Cambridge         1743
_journal_coeditor_code           DK5050
_journal_coeditor_notes          ' ?'
_journal_date_accepted           2016-10-04
_journal_date_from_coeditor      2016-10-04
_journal_date_printers_first     2016-10-13
_journal_date_proofs_in          2016-11-03
_journal_date_proofs_out         2016-10-13
_journal_date_recd_electronic    2016-07-14
_journal_issue                   06
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              893
_journal_page_last               903
_journal_paper_category          FA
_journal_paper_doi               10.1107/S2052520616015651
_journal_techeditor_code         B161565
_journal_techeditor_notes        ' ?'
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         Na.31MnO2
_chemical_formula_structural     '(Nax\W1-x)5[MnO2]13, x=0.80'
_chemical_formula_sum            'Mn13 Na3.98 O26'
_chemical_formula_weight         1221.78
_chemical_name_systematic        ' sodium manganese oxide'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
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' 2015-04-18T11:27  Initial CIF as created by GSAS2CIF'
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_computing_publication_material  GSAS
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_computing_structure_solution    'SIR2011&Superflip using EDT intensity data'
_diffrn_ambient_temperature      293
_diffrn_detector                 'imaging plate'
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_diffrn_measurement_device_type  ID09
_diffrn_radiation_polarisn_ratio 0.96
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_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.415352
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;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
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_pd_phase_name                   'psiro ROMAN7_.25 cycle 1144 DLSF=0'
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_pd_proc_info_excluded_regions
' contains spikes, high density of reflections'
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;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    121.048     2:   -59.0276     3:    74.1260     4:   -51.7887    
      5:    40.7256     6:   -41.3683     7:    50.7057     8:   -43.4266    
      9:    30.0730    10:   -27.9592    11:    18.9871    12:   -9.28117    
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     17:   -6.43133    18:    2.04352    19:    3.16252    20:   -2.47459    
     21:   -3.37630    22:    6.62565    23:   -7.61994    24:    6.85735    
     25:   -2.85962    26:   -1.95684    27:    2.20435    28:    5.51369    
     29:   -4.47940    30:   -2.78334    31:    2.74341    32:  -0.150605    
     33:    4.57349    34:   -3.87086    35:   0.477537    36:    1.94298    
;
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;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    1.995
 #4(GP)   =    0.000 #5(LX)   =    1.206 #6(LY)   =   11.017
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0005
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
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_pd_proc_ls_prof_wR_expected     0.0634
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_pd_spec_mounting                ' Lindemann glass capillary'
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_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.748
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_reflns_limit_h_max              30
_reflns_limit_h_min              0
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_cod_data_source_file            dk5050sup12.cif
_cod_data_source_block           ROMAN7_.25_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (399 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (201 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        918.90(5)
_cod_database_code               2108439
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