A new tilt and an old twist on the nickel arsenide structure-type: synthesis and characterisation of the quaternary transition-metal cyanamides A<sub>2</sub>MnSn<sub>2</sub>(NCN)<sub>6</sub> (A = Li and Na).
Corkett, Alex J.; Dronskowski, Richard; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15029–15035; doi:10.1039/c9dt03062j

data_7700981
_publ_section_title
;
 A new tilt and an old twist on the nickel arsenide structure-type:
 synthesis and characterisation of the quaternary transition-metal
 cyanamides A<sub>2</sub>MnSn<sub>2</sub>(NCN)<sub>6</sub> (A = Li and
 Na).
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15029
_journal_page_last               15035
_journal_paper_doi               10.1039/c9dt03062j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C6 Mn N12 Na2 Sn2'
_chemical_formula_weight         578.45
_space_group_IT_number           162
_space_group_name_Hall           '-P 3 2'
_space_group_name_H-M_alt        'P -3 1 m'
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_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_audit_creation_date             2019-07-22T13:32
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' 2019-07-22T13:32  Initial CIF as created by GSAS2CIF'
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_cell_length_b                   5.958574
_cell_length_c                   9.65989(7)
_cell_measurement_temperature    298
_cell_volume                     297.021(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE STADI-P powder diffractometer'
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a1
_diffrn_radiation_wavelength     1.5406
_diffrn_source_type              CuK\a1
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id
2019-07-22T13:32|AJC447_NA2MNSN2_FINA|Alex_Corkett|STADI-P
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  yellow
_pd_instr_location               ' ?'
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_pd_proc_info_datetime           2019-07-22T13:32:18
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    374.958     2:   -232.158     3:    63.6138     4:   -52.9491    
      5:   -10.6841     6:   -20.4432     7:   -4.86871     8:   -15.5098    
      9:   -6.75981    10:    3.24917    11:   -9.98461    12:    3.93183    
;
_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.
 #1(GU)   =   55.544 #2(GV)   =   31.114 #3(GW)   =    2.538
 #4(LX)   =    4.009 #5(LY)   =    0.000 #6(trns) =    0.000
 #7(asym) =   1.9418 #8(shft) =   0.0000 #9(GP)   =    1.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.019 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 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        0.0411
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_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.16
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.05966
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.150
_reflns_d_resolution_low         9.660
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              2
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -7
_reflns_number_total             91
_cod_data_source_file            c9dt03062j2.cif
_cod_data_source_block           AJC447_NA2MNSN2_FINA_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/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (50
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/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 (58
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700981.cif.
;
_cod_original_cell_volume        297.0210(30)
_cod_database_code               7700981
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000