#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/56/2105689.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2105689
loop_
_publ_author_name
'Barpanda, Prabeer'
'Ling, Chris D.'
'Oyama, Gosuke'
'Yamada, Atsuo'
_publ_section_title
;
 Sodium manganese fluorosulfate with a triplite structure
;
_journal_coeditor_code           KD5072
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              584
_journal_page_last               588
_journal_paper_doi               10.1107/S2052519213024093
_journal_volume                  69
_journal_year                    2013
_chemical_formula_sum            'F Mn Na O4 S'
_chemical_formula_weight         192.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2013-08-23T13:25
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2013-08-23T13:25  Initial CIF as created by GSAS2CIF

2013-10-22 # Formatted by IUCr publCIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 121.47950(30)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.77027(17)
_cell_length_b                   6.63687(8)
_cell_length_c                   10.35113(14)
_cell_measurement_temperature    298
_cell_volume                     806.779(18)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.58966
_exptl_absorpt_correction_T_max  0.67203
_exptl_absorpt_correction_T_min  0.66736
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.40700    
Correction is not refined.
;
_exptl_crystal_F_000             744.0
_pd_block_id                     2013-08-23T13:25|NAMNSO4F|Chris_Ling|
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_number_of_points        21286
_pd_meas_scan_method             step
_pd_phase_name
'from /Users/Chris/Desktop/NaMnSO4F/NaMnSO4F.cif'
_pd_proc_2theta_range_inc        0.004
_pd_proc_2theta_range_max        55.00
_pd_proc_2theta_range_min        5.184
_pd_proc_info_datetime           2013-08-23T13:25:03
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    1907.05     2:   -1516.50     3:    870.519     4:   -447.604    
      5:    182.415     6:    2.97958     7:   -125.918     8:    153.939    
      9:   -123.451    10:    66.9678    11:   -8.74399    12:   -38.9879    
     13:    45.7531    14:   -32.4665    15:    20.4485    16:   -11.8987    
;
_pd_proc_ls_peak_cutoff          0.00010
_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 0.0001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0369
_pd_proc_ls_prof_wR_expected     0.0222
_pd_proc_ls_prof_wR_factor       0.0480
_pd_proc_number_of_points        21286
_pd_spec_mounting                'quartz capillary'
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   2.17
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04073
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.638
_reflns_d_resolution_low         5.872
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -17
_reflns_number_total             1617
_cod_data_source_file            kd5072.cif
_cod_data_source_block           I
_cod_original_cell_volume        806.779(23)
_cod_original_formula_sum        'F Mn1.00 Na1.00 O4 S'
_cod_database_code               2105689
#BEGIN Tags that were not found in dictionaries:
_publcif_datablock.id            {d122afec-f75f-49bb-872a-8012cdfb372a}
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z+1/2
-1 -x,-y,-z
-2 +x,-y,+z+1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z+1/2
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
F F 0.51332(19) 0.0824(4) 0.38834(25) 1.0 Uiso 0.0227(7) 8
Na Na1 0.64582(9) 0.09644(17) 0.33843(12) 0.4326(18) Uiso 0.0115(4) 8
Mn Mn1 0.64582(9) 0.09644(17) 0.33843(12) 0.5674(18) Uiso 0.0115(4) 8
Na Na2 0.54839(9) 0.24073(17) 0.98754(13) 0.5674(18) Uiso 0.0103(4) 8
Mn Mn2 0.54839(9) 0.24073(17) 0.98754(13) 0.4326(18) Uiso 0.0103(4) 8
O O1 0.91027(29) 0.0192(4) 0.3509(4) 1.0 Uiso 0.0370(11) 8
O O2 0.71689(21) 0.1289(4) 0.19009(28) 1.0 Uiso 0.0096(9) 8
O O3 0.86554(21) 0.2585(5) 0.15438(30) 1.0 Uiso 0.0155(9) 8
O O4 0.69423(21) 0.4138(5) 0.41040(30) 1.0 Uiso 0.0182(9) 8
S S 0.82345(11) 0.08213(22) 0.19515(14) 1.0 Uiso 0.01582(31) 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
F 8.0 0.000 0.000 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430
26.1476 0.27760 International_Tables_Vol_C
Na 8.0 0.000 0.000 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280
129.424 0.67600 International_Tables_Vol_C
Mn 8.0 0.000 0.000 11.2819 5.34090 7.35730 0.34320 3.01930 17.8674 2.24410
83.7543 1.08960 International_Tables_Vol_C
O 32.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
S 8.0 0.000 0.000 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630
56.1720 0.86690 International_Tables_Vol_C
#BEGIN Loops that were not found in dictionaries:
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{d122afec-f75f-49bb-872a-8012cdfb372a} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{d122afec-f75f-49bb-872a-8012cdfb372a} y y y
#END Loops that were not found in dictionaries
