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_7049219
_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_sum            'B2 Ce2 O24 S6'
_chemical_formula_weight         878.22
_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           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.6606(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7400(5)
_cell_length_b                   11.5371(4)
_cell_length_c                   11.3057(4)
_cell_measurement_reflns_used    2039
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.444
_cell_measurement_theta_min      2.307
_cell_volume                     1788.52(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16577
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         2.307
_exptl_absorpt_coefficient_mu    5.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of G\"ottingen, Germany.)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.262
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6730
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+2.7211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1745
_reflns_number_total             2039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00445a1.cif
_cod_data_source_block           mo_MH065_0m
_cod_depositor_comments
'Adding full bibliography for 7049219--7049233.cif.'
_cod_database_code               7049219
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              69404
_shelx_hkl_checksum              30317