Crystal structure of monosamarium trithioborate, Sm[BS3]
Marija Borna; Jens Hunger; Rüdiger Kniep; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 223–; doi:

data_8103048
_publ_section_title
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 Crystal structure of monosamarium trithioborate, Sm[BS3]
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              223
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'B S3 Sm'
_chemical_formula_sum            'B S3 Sm'
_chemical_formula_weight         257.39
_chemical_name_systematic
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Monosamarium trithioborate, Sm[BS~3~]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'GSAS Software Package'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.3657(5)
_cell_length_b                   6.0272(2)
_cell_length_c                   8.8004(6)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    298
_cell_measurement_theta_max      42.457
_cell_measurement_theta_min      1.500
_cell_volume                     390.69(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE StadiP-MP diffractometer'
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_polarisn_ratio 0.584
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    125.51
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =    -0.78558E-02
Correction is refined.
;
_exptl_crystal_density_diffrn    4.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  red-brown
_pd_char_particle_morphology     'size < 0.040mm'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        109.98
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        5000
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        109.98
_pd_proc_2theta_range_min        10.0
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 22 terms.
 Shifted Chebyshev function of 1st kind
      1:    8142.87     2:   -4489.87     3:    3415.53     4:   -1121.35    
      5:    48.8969     6:    293.940     7:   -202.016     8:    26.4526    
      9:    61.9358    10:   -88.9766    11:    65.5883    12:   -9.94340    
     13:   -35.9527    14:    37.4371    15:   -32.1224    16:    2.88110    
     17:    17.4552    18:   -19.4035    19:    24.1523    20:   -14.6628    
     21:    5.42593    22:    4.22770    
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_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.
 Peak tails are ignored  where the intensity is below 0.0000 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
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_pd_proc_ls_prof_R_factor        0.0102
_pd_proc_ls_prof_wR_expected     0.0118
_pd_proc_ls_prof_wR_factor       0.0131
_pd_proc_number_of_points        5000
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   1.12
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     19
_refine_ls_number_restraints     3
_refine_ls_R_Fsqd_factor         0.0682
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      calc
_reflns_d_resolution_high        0.941
_reflns_d_resolution_low         4.972
_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             265
_cod_data_source_file            710041.cff
_cod_data_source_block           SmBS3
_cod_depositor_comments
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The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (38 times).

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_cell_volume        390.69(5)
_cod_database_code               8103048