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#$Date: 2024-10-06 11:43:28 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295290 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/69/7716934.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716934
loop_
_publ_author_name
'Wessels, Vivien'
'Kügle, Sofia'
'Höppe, Henning A'
_publ_section_title
;
 Crystal structure, optical properties and thermal properties of
 M₂[W₂O₃(SO₄)₆] (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            'O27 S6 W2 Y2'
_chemical_formula_weight         1169.88
_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                 100.7050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9837(4)
_cell_length_b                   5.42800(10)
_cell_length_c                   18.5278(4)
_cell_measurement_reflns_used    121506
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.204
_cell_measurement_theta_min      2.237
_cell_volume                     1974.76(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0871
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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            121506
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.495
_diffrn_reflns_theta_min         2.237
_exptl_absorpt_coefficient_mu    18.204
_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 Göttingen, Germany.)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.935
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.7484
_exptl_transmission_factor_min   0.5761
_refine_diff_density_max         3.894
_refine_diff_density_min         -15.368
_refine_diff_density_rms         0.540
_refine_ls_extinction_coef       0.00029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         5191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0628
_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/[σ²(Fo²)+240.6332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4524
_reflns_number_total             5191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02259a2.cif
_cod_data_source_block           mo_SK67_K1_0m_a
_cod_depositor_comments
'Adding full bibliography for 7716934--7716938.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7716934
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.18302(3) 0.51182(13) 0.60822(4) 0.00456(13) Uani 1 1 d . . . . .
W1A W 0.44086(2) 0.25339(7) 0.66207(2) 0.00408(8) Uani 0.7929(17) 1 d . . P A 1
O1A O 0.5000 0.155(2) 0.7500 0.0080(15) Uani 0.7929(17) 2 d S T P A 1
O2A O 0.4710(4) 0.0708(16) 0.6022(4) 0.0110(12) Uani 0.7929(17) 1 d . . P A 1
W1B W 0.44026(8) 0.7539(3) 0.66201(8) 0.0097(4) Uani 0.2071(17) 1 d . . P A 2
O1B O 0.5000 0.851(8) 0.7500 0.0080(15) Uani 0.2071(17) 2 d S T P A 2
O2B O 0.4386(15) 0.005(6) 0.5612(16) 0.0110(12) Uani 0.2071(17) 1 d . . P A 2
S1 S 0.29425(9) 0.0116(4) 0.68462(9) 0.0055(3) Uani 1 1 d . . . . .
O11 O 0.2622(4) 0.2240(15) 0.6471(5) 0.0240(17) Uani 1 1 d . . . . .
O12 O 0.2664(4) -0.2074(15) 0.6474(5) 0.0249(18) Uani 1 1 d . . . . .
O13 O 0.2939(3) 0.0140(16) 0.7607(4) 0.0171(9) Uani 1 1 d . . . . .
O14 O 0.3688(3) 0.0204(13) 0.6735(4) 0.0131(11) Uani 1 1 d . . . . .
S2 S 0.33568(9) 0.4957(3) 0.52007(9) 0.0050(3) Uani 1 1 d . . . . .
O21 O 0.2659(3) 0.4977(12) 0.5277(3) 0.0094(9) Uani 1 1 d . . . . .
O22 O 0.3564(3) 0.7244(12) 0.4913(4) 0.0138(11) Uani 1 1 d . . . . .
O23 O 0.3538(3) 0.2817(16) 0.4806(3) 0.0171(9) Uani 1 1 d . . . . .
O24 O 0.3786(3) 0.4737(14) 0.5989(3) 0.0128(11) Uani 1 1 d . . . . .
S3 S 0.58404(9) 0.5169(4) 0.67815(10) 0.0069(3) Uani 1 1 d . . . . .
O31 O 0.6062(4) 0.7517(16) 0.6539(4) 0.0209(14) Uani 1 1 d . . . . .
O32 O 0.6087(4) 0.3064(15) 0.6438(4) 0.0190(14) Uani 1 1 d . . . . .
O33 O 0.5057(3) 0.5201(13) 0.6573(3) 0.0110(10) Uani 1 1 d . . . . .
O34 O 0.6009(3) 0.5000(14) 0.7598(3) 0.0119(10) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Y1 O12 86.2(3) . 1_565 ?
O11 Y1 O23 82.0(3) . 7_556 ?
O12 Y1 O23 143.7(3) 1_565 7_556 ?
O11 Y1 O22 142.1(3) . 7_566 ?
O12 Y1 O22 87.7(3) 1_565 7_566 ?
O23 Y1 O22 81.1(3) 7_556 7_566 ?
O11 Y1 O31 86.3(3) . 3_445 ?
O12 Y1 O31 140.8(3) 1_565 3_445 ?
O23 Y1 O31 72.6(3) 7_556 3_445 ?
O22 Y1 O31 120.1(2) 7_566 3_445 ?
O11 Y1 O32 145.6(3) . 3_455 ?
O12 Y1 O32 85.3(3) 1_565 3_455 ?
O23 Y1 O32 122.2(3) 7_556 3_455 ?
O22 Y1 O32 70.7(3) 7_566 3_455 ?
O31 Y1 O32 79.6(3) 3_445 3_455 ?
O11 Y1 O13 71.6(3) . 4_556 ?
O12 Y1 O13 71.4(3) 1_565 4_556 ?
O23 Y1 O13 134.8(3) 7_556 4_556 ?
O22 Y1 O13 140.2(3) 7_566 4_556 ?
O31 Y1 O13 69.7(3) 3_445 4_556 ?
O32 Y1 O13 74.0(3) 3_455 4_556 ?
O11 Y1 O21 69.8(2) . . ?
O12 Y1 O21 71.0(3) 1_565 . ?
O23 Y1 O21 72.8(2) 7_556 . ?
O22 Y1 O21 72.8(2) 7_566 . ?
O31 Y1 O21 140.0(3) 3_445 . ?
O32 Y1 O21 136.9(3) 3_455 . ?
O13 Y1 O21 126.9(2) 4_556 . ?
O2A W1A O1A 99.1(3) . . ?
O2A W1A O24 103.4(3) . . ?
O1A W1A O24 155.7(4) . . ?
O2A W1A O33 94.9(4) . . ?
O1A W1A O33 86.3(3) . . ?
O24 W1A O33 82.7(3) . . ?
O2A W1A O14 93.0(4) . . ?
O1A W1A O14 94.5(3) . . ?
O24 W1A O14 93.5(3) . . ?
O33 W1A O14 171.9(3) . . ?
O2A W1A O34 178.9(3) . 2_656 ?
O1A W1A O34 82.0(3) . 2_656 ?
O24 W1A O34 75.5(3) . 2_656 ?
O33 W1A O34 85.2(3) . 2_656 ?
O14 W1A O34 86.9(3) . 2_656 ?
W1A O1A W1A 147.4(6) 2_656 . ?
O33 W1B O1B 83.9(9) . . ?
O33 W1B O14 176.8(3) . 1_565 ?
O1B W1B O14 93.0(9) . 1_565 ?
O33 W1B O24 80.1(3) . . ?
O1B W1B O24 149.4(12) . . ?
O14 W1B O24 102.3(3) 1_565 . ?
O33 W1B O34 87.5(3) . 2_656 ?
O1B W1B O34 82.3(8) . 2_656 ?
O14 W1B O34 91.1(3) 1_565 2_656 ?
O24 W1B O34 71.3(2) . 2_656 ?
O33 W1B O2B 105.9(8) . 1_565 ?
O1B W1B O2B 116.2(13) . 1_565 ?
O14 W1B O2B 76.4(8) 1_565 1_565 ?
O24 W1B O2B 93.2(8) . 1_565 ?
O34 W1B O2B 157.8(8) 2_656 1_565 ?
W1B O1B W1B 148(2) . 2_656 ?
O13 S1 O11 113.1(5) . . ?
O13 S1 O12 114.5(5) . . ?
O11 S1 O12 109.6(6) . . ?
O13 S1 O14 108.5(4) . . ?
O11 S1 O14 105.4(4) . . ?
O12 S1 O14 105.0(4) . . ?
S1 O11 Y1 160.0(5) . . ?
S1 O12 Y1 154.8(5) . 1_545 ?
S1 O13 Y1 168.7(4) . 4_546 ?
S1 O14 W1A 141.5(5) . . ?
S1 O14 W1B 134.0(4) . 1_545 ?
O21 S2 O22 112.5(4) . . ?
O21 S2 O23 113.2(4) . . ?
O22 S2 O23 112.8(4) . . ?
O21 S2 O24 106.7(3) . . ?
O22 S2 O24 105.5(4) . . ?
O23 S2 O24 105.4(4) . . ?
S2 O21 Y1 148.4(4) . . ?
S2 O22 Y1 137.5(4) . 7_566 ?
S2 O23 Y1 146.5(4) . 7_556 ?
S2 O24 W1A 142.2(5) . . ?
S2 O24 W1B 127.9(4) . . ?
O32 S3 O31 114.3(5) . . ?
O32 S3 O34 111.6(4) . . ?
O31 S3 O34 110.2(5) . . ?
O32 S3 O33 108.3(4) . . ?
O31 S3 O33 105.5(4) . . ?
O34 S3 O33 106.4(4) . . ?
S3 O31 Y1 153.7(5) . 3 ?
S3 O32 Y1 161.4(5) . 3_545 ?
S3 O33 W1B 134.1(4) . . ?
S3 O33 W1A 129.2(4) . . ?
S3 O34 W1A 130.6(4) . 2_656 ?
S3 O34 W1B 124.9(4) . 2_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O11 2.245(7) . ?
Y1 O12 2.275(7) 1_565 ?
Y1 O23 2.310(7) 7_556 ?
Y1 O22 2.352(7) 7_566 ?
Y1 O31 2.356(7) 3_445 ?
Y1 O32 2.358(7) 3_455 ?
Y1 O13 2.386(6) 4_556 ?
Y1 O21 2.428(6) . ?
W1A O2A 1.681(8) . ?
W1A O1A 1.903(3) . ?
W1A O24 1.951(6) . ?
W1A O33 1.956(6) . ?
W1A O14 1.958(7) . ?
W1A O34 2.243(6) 2_656 ?
O1A W1A 1.903(3) 2_656 ?
W1B O33 1.836(7) . ?
W1B O1B 1.907(12) . ?
W1B O14 2.072(7) 1_565 ?
W1B O24 2.160(7) . ?
W1B O34 2.262(7) 2_656 ?
W1B O2B 2.31(3) 1_565 ?
O1B W1B 1.907(12) 2_656 ?
O2B W1B 2.31(3) 1_545 ?
S1 O13 1.412(7) . ?
S1 O11 1.434(7) . ?
S1 O12 1.434(7) . ?
S1 O14 1.542(6) . ?
O12 Y1 2.275(7) 1_545 ?
O13 Y1 2.386(6) 4_546 ?
O14 W1B 2.071(7) 1_545 ?
S2 O21 1.427(6) . ?
S2 O22 1.441(7) . ?
S2 O23 1.454(8) . ?
S2 O24 1.555(6) . ?
O22 Y1 2.352(7) 7_566 ?
O23 Y1 2.310(7) 7_556 ?
S3 O32 1.439(7) . ?
S3 O31 1.447(8) . ?
S3 O34 1.491(6) . ?
S3 O33 1.541(6) . ?
O31 Y1 2.356(7) 3 ?
O32 Y1 2.358(7) 3_545 ?
O34 W1A 2.243(6) 2_656 ?
O34 W1B 2.262(7) 2_656 ?
