Trigonal layered rosiaite-related antiferromagnet MnSnTeO<sub>6</sub>: ion-exchange preparation, structure and magnetic properties.
Nalbandyan, V. B.; Evstigneeva, M. A.; Vasilchikova, T. M.; Bukhteev, K. Yu; Vasiliev, A. N.; Zvereva, E. A.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14760–14766; doi:10.1039/c8dt03329c

data_7701897
_publ_section_title
;
 Trigonal layered rosiaite-related antiferromagnet MnSnTeO<sub>6</sub>:
 ion-exchange preparation, structure and magnetic properties.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14760
_journal_page_last               14766
_journal_paper_doi               10.1039/c8dt03329c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'Mn O6 Sn Te'
_chemical_formula_weight         397.22
_space_group_IT_number           162
_space_group_name_Hall           '-P 3 2'
_space_group_name_H-M_alt        'P -3 1 m'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_audit_creation_date             2018-08-09T22:39
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2018-08-13 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   5.23064(11)
_cell_length_b                   5.23064
_cell_length_c                   4.62476(18)
_cell_measurement_temperature    298
_cell_volume                     109.580(5)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  ARL
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2018-08-09T22:39|WORK||ARL_Xtra
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  light
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        100.1
_pd_meas_2theta_range_min        6.02
_pd_meas_number_of_points        4705
_pd_meas_scan_method             step
_pd_phase_name                   MnSnTeO6
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        100.1
_pd_proc_2theta_range_min        6.02
_pd_proc_info_datetime           2018-08-09T22:39:54
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 6 with  7 terms.
 Power series in Q**2n/n! and n!/Q**2n
      1:    20.5316     2:   -3.32107     3:    480.966     4:   0.431197    
      5:   -341.826     6:  -2.664110E-02 7:    49.1911    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 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)   =  178.420 #3(GW)   =  -29.013
 #4(GP)   =    0.100 #5(LX)   =    5.130 #6(LY)   =    1.383
 #7(S/L)  =   0.0163 #8(H/L)  =   0.0175
 #9(trns) =    -0.02 #10(shft)=   0.0000
 #11(stec)=    12.72 #12(ptec)=     0.93 #13(sfec)=     0.00
 #14(L11) =    0.746 #15(L22) =   -6.645 #16(L33) =    2.152
 #17(L12) =    4.149 #18(L13) =    0.750 #19(L23) =    3.901
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.1218
_pd_proc_ls_prof_wR_expected     0.0856
_pd_proc_ls_prof_wR_factor       0.1672
_pd_proc_number_of_points        4705
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.96
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.19376
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.014
_reflns_d_resolution_low         4.625
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              2
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             100
_cod_data_source_file            c8dt03329c1.cif
_cod_data_source_block           WORK_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (35
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (138
times).

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_formula_sum        'Mn O6 Sn1.00 Te1.00'
_cod_database_code               7701897
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000