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_1563705
_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 Pr S3'
_chemical_formula_structural     'Pr (B S3)'
_chemical_formula_sum            'B Pr S3'
_chemical_formula_weight         247.90
_chemical_name_systematic        'Praseodymium 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                   7.55960(5)
_cell_length_b                   6.006731(32)
_cell_length_c                   8.89435(5)
_cell_measurement_temperature    298
_cell_volume                     403.879(4)
_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 0.607
_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    4.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'emerald 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:    3749.26     2:   -2000.45     3:    1155.16     4:   -401.769    
      5:    20.0853     6:   -7.95448     7:    41.8571     8:   -87.4781    
      9:    61.1803    10:    6.57089    11:   -46.6326    12:    60.8442    
     13:   -37.6265    14:    12.5658    15:    18.5547    16:   -24.5264    
     17:    38.9545    18:   -42.1881    19:    31.3608    20:   -11.7090    
     21:   -4.60578    22:    10.2609    23:   -11.5504    24:    15.4579    
     25:   -3.13120    26:    3.28208    27:    4.65541    28:   0.372444    
     29:   -6.01112    30:    8.15336    
;
_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)   =    1.939 #2(GV)   =   -1.382 #3(GW)   =    4.341
 #4(GP)   =    0.831 #5(LX)   =    2.093 #6(LY)   =    2.647
 #7(S/L)  =   0.0338 #8(H/L)  =   0.0338
 #9(trns) =     0.87 #10(shft)=  -0.9669
 #11(stec)=    11.59 #12(ptec)=     3.29 #13(sfec)=     0.00
 #14(L11) =    0.263 #15(L22) =    0.138 #16(L33) =   -0.120
 #17(L12) =   -0.001 #18(L13) =   -0.133 #19(L23) =   -0.088
 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        0.0124
_pd_proc_ls_prof_wR_expected     0.0167
_pd_proc_ls_prof_wR_factor       0.0190
_pd_proc_number_of_points        19401
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   1.25
_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         0.09825
_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         4.978
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             227
_cod_data_source_file            JSSC-2010-183-702.cif
_cod_data_source_block           PrBS3
_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 (24 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_database_code               1563705