#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:30:46 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049230.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_7049230
loop_
_publ_author_name
'Netzsch, Philip'
'Hämmer, Matthias'
'Gross, Peter'
'Bariss, Harijs'
'Block, Theresa'
'Heletta, Lukas'
'Pöttgen, Rainer'
'Bruns, Jörn'
'Huppertz, Hubert'
'Höppe, Henning A'
_publ_section_title
;
 RE₂[B₂(SO₄)₆] (RE = Y, La-Nd,
 Sm, Eu, Tb-Lu): a silicate-analogous host structure with weak
 coordination behaviour.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4387
_journal_page_last               4397
_journal_paper_doi               10.1039/c9dt00445a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'Sm B O12 S3'
_chemical_formula_sum            'B O12 S3 Sm'
_chemical_formula_weight         449.34
_chemical_name_common            Samariumborosulfate
_chemical_name_systematic        samarium-trissulfatoborate
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.5718(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6077(6)
_cell_length_b                   11.4725(4)
_cell_length_c                   11.1229(4)
_cell_measurement_reflns_used    4853
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      37.84
_cell_measurement_theta_min      2.32
_cell_volume                     1733.07(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31611
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.844
_diffrn_reflns_theta_min         2.324
_diffrn_source                   'Incoatec Microfocus'
_exptl_absorpt_coefficient_mu    7.567
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.5636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   0.7474
_exptl_transmission_factor_min   0.5636
_refine_diff_density_max         0.755
_refine_diff_density_min         -2.225
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0222P)²+3.8755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4351
_reflns_number_total             4675
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00445a12.cif
_cod_data_source_block           SmBS3O12
_cod_depositor_comments
'Adding full bibliography for 7049219--7049233.cif.'
_cod_original_formula_sum        'B O12 S3 Sm '
_cod_database_code               7049230
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
Sm1 Sm 0.18794(2) 0.04858(2) 0.15578(2) 0.00360(2) Uani 1 1 d
S1 S 0.36291(3) 0.29843(3) 0.13879(3) 0.00380(6) Uani 1 1 d
S3 S -0.12768(3) 0.51353(3) -0.07719(3) 0.00435(6) Uani 1 1 d
S2 S -0.07792(3) 0.15037(3) 0.08028(3) 0.00431(6) Uani 1 1 d
O13 O 0.32019(9) 0.34201(10) 0.02450(11) 0.00722(19) Uani 1 1 d
O11 O 0.30617(9) 0.20207(11) 0.18362(11) 0.0091(2) Uani 1 1 d
O12 O 0.37991(9) 0.38992(10) 0.22730(11) 0.0087(2) Uani 1 1 d
O14 O 0.46646(9) 0.25101(10) 0.11758(11) 0.00638(18) Uani 1 1 d
O33 O -0.08089(9) 0.63303(10) -0.06009(11) 0.00742(19) Uani 1 1 d
O34 O -0.04155(9) 0.43194(10) -0.09630(11) 0.00593(18) Uani 1 1 d
O24 O -0.07657(9) 0.27824(10) 0.03928(12) 0.0084(2) Uani 1 1 d
O21 O 0.02058(10) 0.11814(12) 0.12361(12) 0.0119(2) Uani 1 1 d
O31 O -0.17686(10) 0.48117(11) 0.02887(12) 0.0090(2) Uani 1 1 d
O32 O -0.18626(9) 0.51974(11) -0.18858(12) 0.0086(2) Uani 1 1 d
O22 O -0.14829(10) 0.15082(11) 0.17291(12) 0.0096(2) Uani 1 1 d
O23 O -0.11274(11) 0.08230(12) -0.02284(12) 0.0143(2) Uani 1 1 d
B1 B -0.00024(13) 0.32987(14) -0.02847(16) 0.0058(3) Uani 1 1 d
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'
O O 0.0106 0.0060 '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'
Sm Sm -0.1638 3.4418 '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
O13 Sm1 O11 73.40(4) 7 .
O13 Sm1 O12 147.75(4) 7 4_545
O13 Sm1 O21 72.85(4) 7 .
O13 Sm1 O31 71.55(4) 7 3_545
O13 Sm1 O32 138.84(4) 7 8_556
O11 Sm1 O12 138.64(4) . 4_545
O11 Sm1 O21 113.31(5) . .
O11 Sm1 O31 77.82(4) . 3_545
O11 Sm1 O32 73.35(4) . 8_556
O12 Sm1 O31 112.53(4) 4_545 3_545
O12 Sm1 O32 70.24(4) 4_545 8_556
O21 Sm1 O12 86.63(4) . 4_545
O21 Sm1 O31 137.30(4) . 3_545
O21 Sm1 O32 143.97(4) . 8_556
O32 Sm1 O31 78.31(4) 8_556 3_545
O22 Sm1 O13 115.20(5) 2 7
O22 Sm1 O11 73.24(4) 2 .
O22 Sm1 O12 79.97(4) 2 4_545
O22 Sm1 O21 71.99(5) 2 .
O22 Sm1 O31 146.16(4) 2 3_545
O22 Sm1 O32 76.91(5) 2 8_556
O23 Sm1 O13 78.81(5) 5 7
O23 Sm1 O11 146.27(5) 5 .
O23 Sm1 O12 71.90(5) 5 4_545
O23 Sm1 O21 75.13(5) 5 .
O23 Sm1 O31 75.51(5) 5 3_545
O23 Sm1 O32 120.08(5) 5 8_556
O23 Sm1 O22 137.52(5) 5 2
O13 S1 O11 111.69(7) . .
O13 S1 O14 107.88(7) . .
O11 S1 O14 107.10(7) . .
O12 S1 O13 112.56(7) . .
O12 S1 O11 112.56(8) . .
O12 S1 O14 104.53(7) . .
O33 S3 O34 104.58(7) . .
O31 S3 O33 110.04(8) . .
O31 S3 O34 110.87(7) . .
O32 S3 O33 105.65(7) . .
O32 S3 O34 107.52(7) . .
O32 S3 O31 117.33(8) . .
O21 S2 O24 108.39(8) . .
O21 S2 O22 113.84(8) . .
O22 S2 O24 103.19(7) . .
O23 S2 O24 106.87(8) . .
O23 S2 O21 112.26(9) . .
O23 S2 O22 111.60(8) . .
S1 O13 Sm1 156.98(8) . 7
S1 O11 Sm1 151.92(8) . .
S1 O12 Sm1 148.18(8) . 4
B1 O14 S1 131.33(11) 7 .
B1 O33 S3 128.78(10) 5_565 .
B1 O34 S3 133.10(11) . .
B1 O24 S2 124.57(11) . .
S2 O21 Sm1 168.45(9) . .
S3 O31 Sm1 140.83(7) . 3_455
S3 O32 Sm1 155.37(8) . 8_455
S2 O22 Sm1 140.95(8) . 2
S2 O23 Sm1 167.00(9) . 5
O14 B1 O33 112.29(13) 7 5_565
O14 B1 O34 106.43(13) 7 .
O34 B1 O33 110.54(12) . 5_565
O24 B1 O14 111.20(13) . 7
O24 B1 O33 107.33(13) . 5_565
O24 B1 O34 109.03(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O13 2.3624(12) 7
Sm1 O11 2.3922(12) .
Sm1 O12 2.4509(12) 4_545
Sm1 O21 2.4187(13) .
Sm1 O31 2.5098(13) 3_545
Sm1 O32 2.4843(12) 8_556
Sm1 O22 2.3293(12) 2
Sm1 O23 2.3021(13) 5
S1 O13 1.4532(12) .
S1 O11 1.4542(13) .
S1 O12 1.4478(12) .
S1 O14 1.5422(12) .
S3 O33 1.5185(12) .
S3 O34 1.5252(12) .
S3 O31 1.4407(13) .
S3 O32 1.4327(13) .
S2 O24 1.5366(12) .
S2 O21 1.4440(13) .
S2 O22 1.4497(13) .
S2 O23 1.4430(13) .
O13 Sm1 2.3624(12) 7
O12 Sm1 2.4509(12) 4
O14 B1 1.453(2) 7
O33 B1 1.495(2) 5_565
O34 B1 1.485(2) .
O24 B1 1.447(2) .
O31 Sm1 2.5098(13) 3_455
O32 Sm1 2.4844(12) 8_455
O22 Sm1 2.3293(12) 2
O23 Sm1 2.3021(13) 5
B1 O14 1.453(2) 7
B1 O33 1.495(2) 5_565
