The Synthesis of Ternary Acetylides with Tellurium: LiTeC2 and Na2TeC2
Nemeth, Karoly; Unni, Aditya Krishnan; Kalnmals, Christopher; Segre, Carlo U.; Kaduk, James A.; Bloom, Ira; Maroni, Victor; RSC Adv.  (2015) –; doi:10.1039/C5RA08983B

data_7220792
_publ_section_title
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 The Synthesis of Ternary Acetylides with Tellurium: LiTeC2 and Na2TeC2
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA08983B
_journal_year                    2015
_chemical_formula_sum            'C2 Li2 Te'
_chemical_formula_weight         165.50
_chemical_name_systematic        ' ?'
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Hygroscopic, Heat-sensitive, Oxygen-sensitive, Pyrophoric'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_date             2015-05-07T08:12
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2015-05-13 deposited with the CCDC.
2015-06-17 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                   6.2979(18)
_cell_length_b                   6.2979
_cell_length_c                   4.4984(10)
_cell_volume                     154.52(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.5
_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                     2015-05-07T08:12|JULY13|James_A._Kaduk|D2
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02021
_pd_meas_2theta_range_max        100.0036
_pd_meas_2theta_range_min        4.9978
_pd_meas_number_of_points        4701
_pd_phase_name                   'Li2 Te C2'
_pd_proc_2theta_range_inc        0.02021
_pd_proc_2theta_range_max        99.9136
_pd_proc_2theta_range_min        4.9078
_pd_proc_info_datetime           2015-05-07T08:12:06
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  3 terms.
 Shifted Chebyshev function of 1st kind
      1:    1178.03     2:   -1306.96     3:    445.797    
;
_pd_proc_ls_peak_cutoff          0.01000
_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 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0426
_pd_proc_ls_prof_wR_expected     0.0283
_pd_proc_ls_prof_wR_factor       0.0627
_pd_proc_number_of_points        4701
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.24
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_restraints     1
_refine_ls_R_Fsqd_factor         0.79340
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.009
_reflns_d_resolution_low         5.454
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             150
_cod_data_source_file            c5ra08983b8.cif
_cod_data_source_block           JULY13_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/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (7
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (2
times).

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        154.52(9)
_cod_database_code               7220792
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000