Crystal structure, optical properties and thermal properties of M<sub>2</sub>[W<sub>2</sub>O<sub>3</sub>(SO<sub>4</sub>)<sub>6</sub>] (M = Y, Eu, Tb, Lu, Bi).
Wessels, Vivien; Kügle, Sofia; Höppe, Henning A; Dalton transactions (Cambridge, England : 2003) 53 (2024) 15703–15712; doi:10.1039/d4dt02259a

data_7716936
_publ_section_title
;
 Crystal structure, optical properties and thermal properties of
 M<sub>2</sub>[W<sub>2</sub>O<sub>3</sub>(SO<sub>4</sub>)<sub>6</sub>] (M
 = Y, Eu, Tb, Lu, Bi).
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15703
_journal_page_last               15712
_journal_paper_doi               10.1039/d4dt02259a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'O13.5 S3 Tb W'
_chemical_formula_weight         654.95
_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'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-08-07 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.8300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.9980(6)
_cell_length_b                   5.4727(2)
_cell_length_c                   18.5827(6)
_cell_measurement_temperature    300(2)
_cell_volume                     1997.52(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55272
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.499
_diffrn_reflns_theta_min         2.232
_exptl_absorpt_coefficient_mu    19.238
_exptl_crystal_density_diffrn    4.356
_exptl_crystal_F_000             2360
_refine_diff_density_max         4.202
_refine_diff_density_min         -8.356
_refine_diff_density_rms         0.446
_refine_ls_extinction_coef       0.00006(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   1.139
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0427
_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^)+122.3802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4462
_reflns_number_total             5253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02259a2.cif
_cod_data_source_block           mo_SK84_K1_0m_a
_cod_depositor_comments
'Adding full bibliography for 7716934--7716938.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'O13.50 S3 Tb W'
_cod_database_code               7716936
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              84278
_shelx_hkl_checksum              81328