RE<sub>2</sub>[B<sub>2</sub>(SO<sub>4</sub>)<sub>6</sub>] (RE = Y, La-Nd, Sm, Eu, Tb-Lu): a silicate-analogous host structure with weak coordination behaviour.
Netzsch, Philip; Hämmer, Matthias; Gross, Peter; Bariss, Harijs; Block, Theresa; Heletta, Lukas; Pöttgen, Rainer; Bruns, Jörn; Huppertz, Hubert; Höppe, Henning A; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4387–4397; doi:10.1039/c9dt00445a

data_7049230
_publ_section_title
;
 RE<sub>2</sub>[B<sub>2</sub>(SO<sub>4</sub>)<sub>6</sub>] (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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0222P)^2^+3.8755P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_olex2_refinement_description
;
;
_shelx_res_checksum              22884
_shelx_hkl_checksum              76157
_olex2_submission_special_instructions 'No special instructions were received'