Synthesis and crystal structure of the isotypic rare earth thioborates Ce[BS3], Pr[BS3], and Nd[BS3]
Hunger, Jens; Borna, Marija; Kniep, Rüdiger; Journal of Solid State Chemistry 183 (2010) 702–706; doi:10.1016/j.jssc.2010.01.002

data_1563704
_publ_section_title
;
 Synthesis and crystal structure of the isotypic rare earth thioborates
 Ce[BS3], Pr[BS3], and Nd[BS3]
;
_journal_issue                   3
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              702
_journal_page_last               706
_journal_paper_doi               10.1016/j.jssc.2010.01.002
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'B Nd S3'
_chemical_formula_structural     'Nd (B S3)'
_chemical_formula_sum            'B Nd S3'
_chemical_formula_weight         251.23
_chemical_name_systematic        'Neodymium thioborate'
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.486917(30)
_cell_length_b                   6.005507(19)
_cell_length_c                   8.858150(30)
_cell_measurement_temperature    298
_cell_volume                     398.287(2)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Huber G670 Guinier-Camera'
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_polarisn_ratio 0.545
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu Kalpha1'
_diffrn_radiation_wavelength     1.540562
_exptl_crystal_density_diffrn    4.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'light green'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        100.5
_pd_meas_2theta_range_min        3.5
_pd_meas_number_of_points        19401
_pd_meas_scan_method             disp
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        100.5
_pd_proc_2theta_range_min        3.5
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 30 terms.
 Shifted Chebyshev function of 1st kind
      1:    3165.87     2:   -829.545     3:    531.380     4:   -262.043    
      5:    34.3821     6:   -10.3205     7:   -38.6584     8:    21.9435    
      9:   -12.3274    10:  -0.191604    11:   -4.29993    12:    2.52995    
     13:   -8.69369    14:    8.37554    15:   -7.90733    16:   -1.84671    
     17:   0.875674    18:   -3.03271    19:    10.6525    20:   -11.5046    
     21:    7.42896    22:    2.52923    23:   -8.30869    24:    8.71332    
     25:   -5.30365    26:   -7.21205    27:    7.70089    28:   -4.26840    
     29:   -2.08965    30:   -5.65168    
;
_pd_proc_ls_peak_cutoff          0.00001
_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)   =    8.557 #2(GV)   =   -8.991 #3(GW)   =    6.439
 #4(GP)   =    2.837 #5(LX)   =    2.142 #6(LY)   =    4.201
 #7(S/L)  =   0.0378 #8(H/L)  =   0.0378
 #9(trns) =     2.99 #10(shft)=  -1.5896
 #11(stec)=    22.35 #12(ptec)=    -0.82 #13(sfec)=     0.00
 #14(L11) =    0.227 #15(L22) =    0.041 #16(L33) =   -0.189
 #17(L12) =   -0.050 #18(L13) =   -0.104 #19(L23) =   -0.070
 Peak tails are ignored  where the intensity is below 0.0000 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0096
_pd_proc_ls_prof_wR_expected     0.0176
_pd_proc_ls_prof_wR_factor       0.0132
_pd_proc_number_of_points        19401
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   0.77
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     70
_refine_ls_number_restraints     4
_refine_ls_R_Fsqd_factor         0.05595
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      calc
_reflns_d_resolution_high        1.003
_reflns_d_resolution_low         4.971
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_total             222
_cod_data_source_file            JSSC-2010-183-702.cif
_cod_data_source_block           NdBS3
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (46 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (26 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        398.2870(24)
_cod_database_code               1563704