Triple-Kagomé-Layer Slabs of Mixed-Valence Rare-Earth Ions Exhibiting Quantum Spin Liquid Behaviors: Synthesis and Characterization of Eu<sub>9</sub>MgS<sub>2</sub>B<sub>20</sub>O<sub>41</sub>.
Chi, Yang; Xu, Jing; Xue, Huai-Guo; Zhang, Yueping; Chen, Xiaolong; Whangbo, Myung-Hwan; Guo, Sheng-Ping; Deng, Shuiquan; Journal of the American Chemical Society 141 (2019) 9533–9536; doi:10.1021/jacs.9b04627

data_4127432
_publ_section_title
;
 Triple-Kagom\'e-Layer Slabs of Mixed-Valence Rare-Earth Ions Exhibiting
 Quantum Spin Liquid Behaviors: Synthesis and Characterization of
 Eu<sub>9</sub>MgS<sub>2</sub>B<sub>20</sub>O<sub>41</sub>.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9533
_journal_page_last               9536
_journal_paper_doi               10.1021/jacs.9b04627
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         '0.5(B40 Eu18 Mg2 O82 S4)'
_chemical_formula_sum            'B20 Eu9 Mg O41 S2'
_chemical_formula_weight         2328.27
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_date             2018-12-12
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5480)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.2708(12)
_cell_length_b                   8.2708(12)
_cell_length_c                   24.919(4)
_cell_measurement_reflns_used    4805
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.84
_cell_volume                     1476.2(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7861
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_min         2.959
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.142
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    5.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2078
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.00073(5)
_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   1.014
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         938
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0244
_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^)+60.0201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                928
_reflns_number_total             938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b04627_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        1476.3(5)
_cod_database_code               4127432
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.278
_shelx_estimated_absorpt_t_min   0.278
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O6) \\sim
Ueq, Uanis(O7) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(B3) \\sim Ueq, Uanis(B4)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_shelx_res_checksum              5652
_olex2_submission_special_instructions 'No special instructions were received'