PbMn(IV)TeO6: A New Noncentrosymmetric Layered Honeycomb Magnetic Oxide.
Kim, Sun Woo; Deng, Zheng; Li, Man-Rong; Sen Gupta, Arnab; Akamatsu, Hirofumi; Gopalan, Venkatraman; Greenblatt, Martha; Inorganic chemistry 55 (2016) 1333–1338; doi:10.1021/acs.inorgchem.5b02677

data_4344741
_publ_section_title
;
 PbMn(IV)TeO6: A New Noncentrosymmetric Layered Honeycomb Magnetic Oxide.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1333
_journal_page_last               1338
_journal_paper_doi               10.1021/acs.inorgchem.5b02677
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'Mn O6 Pb Te'
_chemical_formula_sum            'Mn O6 Pb Te'
_chemical_formula_weight         485.73
_chemical_name_common            PbMnTeO6
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_audit_creation_date             2015-09-23T17:54
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-09-23T17:54  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   5.10143(5)
_cell_length_b                   5.10143
_cell_length_c                   5.39643(6)
_cell_measurement_temperature    296(2)
_cell_volume                     121.6245(18)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_diffrn_source_target            Cu
_diffrn_source_type              'Cu K\a'
_exptl_absorpt_correction_T_max  0.99881
_exptl_absorpt_correction_T_min  0.99881
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.45597E-03
Correction is not refined.
;
_pd_block_id                     2015-09-23T17:54|PBMNTEO6|PbMnTeO6|Bruker_D8
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  brown
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        120.0
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        5501
_pd_meas_scan_method             fixed
_pd_phase_name                   'from C:/gsas/PbMnTeO6_GSAS/PB.cif'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.98428
_pd_proc_2theta_range_min        9.98428
_pd_proc_info_datetime           2015-09-23T17:54:28
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 18 terms.
 Shifted Chebyshev function of 1st kind
      1:    204.951     2:   -187.096     3:    99.1959     4:   -22.7730    
      5:   -9.02153     6:    20.3079     7:   -11.6537     8:   -8.97636    
      9:    20.8531    10:   -22.5569    11:    14.1510    12:   -2.34843    
     13:   -8.37202    14:    9.57281    15:   -6.86973    16:    2.75982    
     17:   0.846742    18:   -4.35263    
;
_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        0.0518
_pd_proc_ls_prof_wR_expected     0.0573
_pd_proc_ls_prof_wR_factor       0.0692
_pd_proc_number_of_points        5501
_pd_spec_mounting                ' ?'
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   1.21
_refine_ls_matrix_type           full
_refine_ls_number_parameters     0
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.01892
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.899
_reflns_d_resolution_low         5.396
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              2
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             110
_cod_data_source_file            ic5b02677_si_002.cif
_cod_data_source_block           PBMNTEO6_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (36
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (76
times).

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        121.6240(30)
_cod_database_code               4344741
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000