#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/30/8103047.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8103047
loop_
_publ_author_name
'Jens Hunger'
'Marija Borna'
'Rüdiger Kniep'
_publ_section_title
;
 Refinement of the crystal structure of praseodymium trithioborate,
 Pr[BS3], single crystal data
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              217
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'B Pr S3'
_chemical_formula_sum            'B Pr S3'
_chemical_formula_weight         247.90
_chemical_name_systematic
;
praseodymium thioborate, Pr[BS₃]
;
_chemical_temperature_decomposition 1256
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5434(8)
_cell_length_b                   6.0130(5)
_cell_length_c                   8.8859(10)
_cell_measurement_reflns_used    3131
_cell_measurement_temperature    295.15
_cell_measurement_theta_max      33.7413
_cell_measurement_theta_min      2.2920
_cell_volume                     403.05(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Diamond 3.1a'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details
;
scan:
    Number of images: 650
               Slice: -120.0000 - 270.0000
         Image width: 0.6000
            Exp time: 18.0000
       Rotation axis: Phi
               Omega: -25.0000
                 Chi: -45.0000
                 Phi: 0.0000
                 XTD: 48.2300
              2theta: -28.0000
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3 circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3068
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.46
_diffrn_reflns_theta_min         4.09
_diffrn_source_current           34.0000
_diffrn_source_power             1.7000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    13.400
_exptl_absorpt_correction_T_max  0.1191
_exptl_absorpt_correction_T_min  0.0808
_exptl_absorpt_correction_type   Multi-scan'
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    4.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         2.003
_refine_diff_density_min         -2.290
_refine_diff_density_rms         0.291
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_coef       0.094(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1410
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                1365
_reflns_number_total             1410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710040.cff
_cod_data_source_block           PrBS3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               8103047
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.88556(3) 0.06989(3) 0.43347(12) 0.01419(10) Uani 1 1 d . . .
B1 B 0.8551(8) -0.4042(9) 0.6045(8) 0.0149(10) Uani 1 1 d . . .
S1 S 1.00018(15) -0.40180(16) 0.4437(3) 0.0174(2) Uani 1 1 d . . .
S2 S 1.20386(18) 0.1374(2) 0.63697(15) 0.0157(3) Uani 1 1 d . . .
S3 S 0.82554(19) -0.1631(2) 0.72718(15) 0.0148(3) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pr1 0.01147(13) 0.01552(12) 0.01559(14) 0.00062(14) 0.00036(16) 0.00123(6)
B1 0.012(2) 0.0166(19) 0.016(3) -0.0003(18) -0.003(2) -0.0004(16)
S1 0.0132(4) 0.0199(4) 0.0191(6) -0.0012(6) 0.0017(7) 0.0025(3)
S2 0.0152(6) 0.0140(5) 0.0180(7) 0.0013(5) 0.0008(5) 0.0004(4)
S3 0.0138(6) 0.0139(4) 0.0168(7) -0.0004(4) -0.0003(5) -0.0009(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 B1 S3 122.8(3) . . ?
S1 B1 S2 120.7(3) . 4_445 ?
S3 B1 S2 116.0(4) . 4_445 ?
B1 S1 Pr1 81.66(18) . . ?
B1 S1 Pr1 126.5(2) . 4_545 ?
Pr1 S1 Pr1 126.02(4) . 4_545 ?
B1 S1 Pr1 81.63(17) . 1_545 ?
Pr1 S1 Pr1 147.65(4) . 1_545 ?
Pr1 S1 Pr1 86.01(2) 4_545 1_545 ?
B1 S2 Pr1 94.2(2) 4_545 4 ?
B1 S2 Pr1 87.7(2) 4_545 2_755 ?
Pr1 S2 Pr1 156.57(6) 4 2_755 ?
B1 S2 Pr1 107.3(2) 4_545 . ?
Pr1 S2 Pr1 94.85(5) 4 . ?
Pr1 S2 Pr1 106.90(4) 2_755 . ?
B1 S3 Pr1 116.0(2) . 2_755 ?
B1 S3 Pr1 90.3(2) . 3_645 ?
Pr1 S3 Pr1 96.86(5) 2_755 3_645 ?
B1 S3 Pr1 80.4(2) . . ?
Pr1 S3 Pr1 110.27(4) 2_755 . ?
Pr1 S3 Pr1 152.75(6) 3_645 . ?
S2 Pr1 S3 129.63(4) 4_455 2_754 ?
S2 Pr1 S3 78.31(3) 4_455 3_654 ?
S3 Pr1 S3 84.64(4) 2_754 3_654 ?
S2 Pr1 S1 134.89(6) 4_455 . ?
S3 Pr1 S1 89.15(4) 2_754 . ?
S3 Pr1 S1 134.92(5) 3_654 . ?
S2 Pr1 S2 134.61(3) 4_455 2_754 ?
S3 Pr1 S2 72.15(5) 2_754 2_754 ?
S3 Pr1 S2 63.38(4) 3_654 2_754 ?
S1 Pr1 S2 72.21(5) . 2_754 ?
S2 Pr1 S3 70.48(5) 4_455 . ?
S3 Pr1 S3 138.92(3) 2_754 . ?
S3 Pr1 S3 136.36(2) 3_654 . ?
S1 Pr1 S3 64.55(5) . . ?
S2 Pr1 S3 122.56(3) 2_754 . ?
S2 Pr1 S2 85.43(5) 4_455 . ?
S3 Pr1 S2 75.89(3) 2_754 . ?
S3 Pr1 S2 137.27(4) 3_654 . ?
S1 Pr1 S2 83.05(4) . . ?
S2 Pr1 S2 139.40(3) 2_754 . ?
S3 Pr1 S2 70.30(4) . . ?
S2 Pr1 S1 74.45(4) 4_455 4_445 ?
S3 Pr1 S1 142.28(6) 2_754 4_445 ?
S3 Pr1 S1 71.53(4) 3_654 4_445 ?
S1 Pr1 S1 87.732(18) . 4_445 ?
S2 Pr1 S1 71.12(5) 2_754 4_445 ?
S3 Pr1 S1 71.22(5) . 4_445 ?
S2 Pr1 S1 140.68(6) . 4_445 ?
S2 Pr1 S1 61.10(4) 4_455 1_565 ?
S3 Pr1 S1 68.54(4) 2_754 1_565 ?
S3 Pr1 S1 68.23(4) 3_654 1_565 ?
S1 Pr1 S1 147.65(4) . 1_565 ?
S2 Pr1 S1 119.05(5) 2_754 1_565 ?
S3 Pr1 S1 117.81(5) . 1_565 ?
S2 Pr1 S1 69.30(4) . 1_565 ?
S1 Pr1 S1 124.31(3) 4_445 1_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 S1 1.800(7) . ?
B1 S3 1.828(6) . ?
B1 S2 1.830(6) 4_445 ?
S1 Pr1 2.9665(10) . ?
S1 Pr1 3.0791(11) 4_545 ?
S1 Pr1 3.2936(10) 1_545 ?
S2 B1 1.830(6) 4_545 ?
S2 Pr1 2.8715(16) 4 ?
S2 Pr1 2.9918(18) 2_755 ?
S2 Pr1 3.0331(16) . ?
S3 Pr1 2.9023(16) 2_755 ?
S3 Pr1 2.9110(16) 3_645 ?
S3 Pr1 2.9965(18) . ?
Pr1 S2 2.8715(15) 4_455 ?
Pr1 S3 2.9024(16) 2_754 ?
Pr1 S3 2.9110(16) 3_654 ?
Pr1 S2 2.9918(18) 2_754 ?
Pr1 S1 3.0791(11) 4_445 ?
Pr1 S1 3.2936(10) 1_565 ?
