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_7049227
_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 Er2 O24 S6'
_chemical_formula_weight         932.50
_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                 93.410(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.551(5)
_cell_length_b                   11.411(4)
_cell_length_c                   10.882(4)
_cell_measurement_reflns_used    3711
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      34.996
_cell_measurement_theta_min      2.335
_cell_volume                     1679.7(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0423
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30081
_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         34.996
_diffrn_reflns_theta_min         2.335
_exptl_absorpt_coefficient_mu    10.807
_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            pink
_exptl_crystal_density_diffrn    3.687
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   0.7490
_exptl_transmission_factor_min   0.5827
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.00027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0175
_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^)+(0.0116P)^2^+6.6290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3342
_reflns_number_total             3711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00445a4.cif
_cod_data_source_block           mo_PN148II_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__diffrn_radiation_source' replaced with
'_diffrn_radiation_source'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 

 Adding full bibliography for 7049219--7049233.cif.
;
_cod_original_cell_volume        1679.8(11)
_cod_database_code               7049227
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              79077
_shelx_hkl_checksum              13765