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_7716938
_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            'Lu O13.5 S3 W'
_chemical_formula_weight         671.00
_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                 100.675(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.930(2)
_cell_length_b                   5.3595(7)
_cell_length_c                   18.403(2)
_cell_measurement_reflns_used    77788
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      37.499
_cell_measurement_theta_min      2.252
_cell_volume                     1931.7(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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            77788
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.499
_diffrn_reflns_theta_min         2.252
_exptl_absorpt_coefficient_mu    22.792
_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            colourless
_exptl_crystal_density_diffrn    4.614
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.7536
_exptl_transmission_factor_min   0.4946
_refine_diff_density_max         9.424
_refine_diff_density_min         -10.026
_refine_diff_density_rms         0.576
_refine_ls_extinction_coef       0.00039(7)
_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   1.133
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         5076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+204.7781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4480
_reflns_number_total             5076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02259a2.cif
_cod_data_source_block           mo_SK89_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        'Lu O13.50 S3 W'
_cod_database_code               7716938
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              28243
_shelx_hkl_checksum              39601