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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/7/71/69/7716937.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_7716937
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            'Eu2 O27 S6 W2'
_chemical_formula_weight         1295.98
_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                 100.750(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.981(4)
_cell_length_b                   5.5145(10)
_cell_length_c                   18.672(3)
_cell_measurement_reflns_used    52045
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      37.499
_cell_measurement_theta_min      2.220
_cell_volume                     2021.3(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(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  0.0536
_diffrn_reflns_av_unetI/netI     0.0268
_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            52045
_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         37.499
_diffrn_reflns_theta_min         2.220
_exptl_absorpt_coefficient_mu    18.221
_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    4.259
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.7493
_exptl_transmission_factor_min   0.5775
_refine_diff_density_max         2.354
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         5323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0222
_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)+(0.0206P)²+8.2927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4676
_reflns_number_total             5323
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02259a2.cif
_cod_data_source_block           mo_SK90_K1_0m_a
_cod_depositor_comments
'Adding full bibliography for 7716934--7716938.cif.'
_cod_original_cell_volume        2021.2(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7716937
_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
Eu1 Eu 0.31790(2) -0.01870(2) 0.39243(2) 0.00758(3) Uani 1 1 d . . . . .
W1A W 0.05916(2) 0.24266(2) 0.33713(2) 0.00712(3) Uani 0.9322(7) 1 d . . P A 1
O1A O 0.0000 0.3388(6) 0.2500 0.0095(5) Uani 0.9322(7) 2 d S T P A 1
O2A O 0.02887(14) 0.4221(5) 0.39618(14) 0.0170(4) Uani 0.9322(7) 1 d . . P A 1
W1B W 0.05995(10) 0.7469(3) 0.33721(10) 0.0153(5) Uani 0.0678(7) 1 d . . P A 2
O1B O 0.0000 0.641(8) 0.2500 0.0095(5) Uani 0.0678(7) 2 d S T P A 2
O2B O 0.0328(19) 0.549(7) 0.3992(19) 0.0170(4) Uani 0.0678(7) 1 d . . P A 2
S1 S 0.20541(3) 0.48295(11) 0.31549(3) 0.00801(10) Uani 1 1 d . . . . .
O11 O 0.23041(14) 0.7036(5) 0.35202(16) 0.0234(5) Uani 1 1 d . . . . .
O12 O 0.20688(15) 0.4812(5) 0.23969(13) 0.0243(5) Uani 1 1 d . . . . .
O13 O 0.13042(12) 0.4672(4) 0.32429(14) 0.0173(4) Uani 1 1 d . . . . .
O14 O 0.23862(14) 0.2760(5) 0.35351(16) 0.0228(5) Uani 1 1 d . . . . .
S2 S 0.16341(3) 0.00750(11) 0.47909(3) 0.00779(10) Uani 1 1 d . . . . .
O21 O 0.14492(13) 0.2152(4) 0.51905(13) 0.0168(4) Uani 1 1 d . . . . .
O22 O 0.12194(12) 0.0350(4) 0.40069(11) 0.0138(4) Uani 1 1 d . . . . .
O23 O 0.23413(11) 0.0043(4) 0.47323(12) 0.0125(4) Uani 1 1 d . . . . .
O24 O 0.14106(13) -0.2198(4) 0.50601(13) 0.0158(4) Uani 1 1 d . . . . .
S3 S -0.08336(3) -0.02508(12) 0.32080(4) 0.00894(10) Uani 1 1 d . . . . .
O31 O -0.09974(12) -0.0001(4) 0.24102(11) 0.0149(4) Uani 1 1 d . . . . .
O32 O -0.00566(11) -0.0258(4) 0.34167(12) 0.0129(4) Uani 1 1 d . . . . .
O33 O -0.10892(13) 0.1768(5) 0.35631(14) 0.0208(5) Uani 1 1 d . . . . .
O34 O -0.10481(13) -0.2585(4) 0.34336(14) 0.0175(4) 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
Eu Eu -0.1578 3.6682 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O14 Eu1 O11 86.06(11) . 1_545 ?
O14 Eu1 O21 80.14(10) . 7_556 ?
O11 Eu1 O21 143.54(9) 1_545 7_556 ?
O14 Eu1 O24 142.23(9) . 7_546 ?
O11 Eu1 O24 89.21(10) 1_545 7_546 ?
O21 Eu1 O24 81.78(9) 7_556 7_546 ?
O14 Eu1 O33 145.80(10) . 3_545 ?
O11 Eu1 O33 84.80(10) 1_545 3_545 ?
O21 Eu1 O33 124.08(9) 7_556 3_545 ?
O24 Eu1 O33 70.50(9) 7_546 3_545 ?
O14 Eu1 O34 84.91(9) . 3 ?
O11 Eu1 O34 139.45(9) 1_545 3 ?
O21 Eu1 O34 72.86(9) 7_556 3 ?
O24 Eu1 O34 120.59(8) 7_546 3 ?
O33 Eu1 O34 80.95(9) 3_545 3 ?
O14 Eu1 O12 71.30(10) . 4_545 ?
O11 Eu1 O12 70.93(10) 1_545 4_545 ?
O21 Eu1 O12 133.41(9) 7_556 4_545 ?
O24 Eu1 O12 141.11(9) 7_546 4_545 ?
O33 Eu1 O12 74.56(9) 3_545 4_545 ?
O34 Eu1 O12 68.71(9) 3 4_545 ?
O14 Eu1 O23 69.41(8) . . ?
O11 Eu1 O23 71.24(8) 1_545 . ?
O21 Eu1 O23 72.33(8) 7_556 . ?
O24 Eu1 O23 73.59(8) 7_546 . ?
O33 Eu1 O23 136.72(8) 3_545 . ?
O34 Eu1 O23 139.54(8) 3 . ?
O12 Eu1 O23 126.29(9) 4_545 . ?
O2A W1A O1A 98.93(11) . . ?
O2A W1A O22 102.62(11) . . ?
O1A W1A O22 156.91(10) . . ?
O2A W1A O13 93.90(12) . . ?
O1A W1A O13 94.02(10) . . ?
O22 W1A O13 92.69(10) . . ?
O2A W1A O32 95.39(12) . . ?
O1A W1A O32 86.42(10) . . ?
O22 W1A O32 83.43(9) . . ?
O13 W1A O32 170.52(10) . . ?
O2A W1A O31 179.46(11) . 2 ?
O1A W1A O31 81.48(8) . 2 ?
O22 W1A O31 76.92(9) . 2 ?
O13 W1A O31 86.42(10) . 2 ?
O32 W1A O31 84.28(9) . 2 ?
W1A O1A W1A 147.60(18) . 2 ?
O2B W1B O32 94.9(12) . 1_565 ?
O2B W1B O1B 98.6(15) . . ?
O32 W1B O1B 84.7(9) 1_565 . ?
O2B W1B O13 85.2(12) . . ?
O32 W1B O13 174.94(15) 1_565 . ?
O1B W1B O13 90.3(9) . . ?
O2B W1B O22 107.8(12) . 1_565 ?
O32 W1B O22 79.51(11) 1_565 1_565 ?
O1B W1B O22 150.2(12) . 1_565 ?
O13 W1B O22 105.31(12) . 1_565 ?
O2B W1B O31 177.6(12) . 2_565 ?
O32 W1B O31 87.01(11) 1_565 2_565 ?
O1B W1B O31 83.0(8) . 2_565 ?
O13 W1B O31 93.09(11) . 2_565 ?
O22 W1B O31 71.07(10) 1_565 2_565 ?
W1B O1B W1B 145(2) 2 . ?
O12 S1 O11 114.09(17) . . ?
O12 S1 O14 113.12(17) . . ?
O11 S1 O14 110.46(18) . . ?
O12 S1 O13 107.89(16) . . ?
O11 S1 O13 104.83(15) . . ?
O14 S1 O13 105.72(14) . . ?
S1 O11 Eu1 151.52(17) . 1_565 ?
S1 O12 Eu1 167.3(2) . 4 ?
S1 O13 W1A 143.35(15) . . ?
S1 O13 W1B 130.35(14) . . ?
S1 O14 Eu1 161.25(17) . . ?
O23 S2 O24 112.70(14) . . ?
O23 S2 O21 113.38(14) . . ?
O24 S2 O21 112.28(15) . . ?
O23 S2 O22 106.82(13) . . ?
O24 S2 O22 105.48(14) . . ?
O21 S2 O22 105.42(14) . . ?
S2 O21 Eu1 146.93(16) . 7_556 ?
S2 O22 W1A 144.04(14) . . ?
S2 O22 W1B 125.59(14) . 1_545 ?
S2 O23 Eu1 147.06(13) . . ?
S2 O24 Eu1 135.24(15) . 7_546 ?
O33 S3 O34 113.93(16) . . ?
O33 S3 O31 111.31(15) . . ?
O34 S3 O31 110.91(14) . . ?
O33 S3 O32 108.40(14) . . ?
O34 S3 O32 105.43(13) . . ?
O31 S3 O32 106.38(13) . . ?
S3 O31 W1A 132.57(13) . 2 ?
S3 O31 W1B 123.78(15) . 2_545 ?
S3 O32 W1B 133.90(15) . 1_545 ?
S3 O32 W1A 128.97(13) . . ?
S3 O33 Eu1 163.20(17) . 3_455 ?
S3 O34 Eu1 152.55(16) . 3_445 ?
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
Eu1 O14 2.291(2) . ?
Eu1 O11 2.341(2) 1_545 ?
Eu1 O21 2.372(2) 7_556 ?
Eu1 O24 2.402(2) 7_546 ?
Eu1 O33 2.404(2) 3_545 ?
Eu1 O34 2.411(2) 3 ?
Eu1 O12 2.424(2) 4_545 ?
Eu1 O23 2.457(2) . ?
W1A O2A 1.676(2) . ?
W1A O1A 1.8993(9) . ?
W1A O22 1.933(2) . ?
W1A O13 1.935(2) . ?
W1A O32 1.979(2) . ?
W1A O31 2.241(2) 2 ?
O1A W1A 1.8994(9) 2 ?
W1B O2B 1.75(4) . ?
W1B O32 1.827(3) 1_565 ?
W1B O1B 1.923(13) . ?
W1B O13 2.132(3) . ?
W1B O22 2.217(3) 1_565 ?
W1B O31 2.268(3) 2_565 ?
O1B W1B 1.923(13) 2 ?
S1 O12 1.421(2) . ?
S1 O11 1.438(2) . ?
S1 O14 1.439(2) . ?
S1 O13 1.540(2) . ?
O11 Eu1 2.341(2) 1_565 ?
O12 Eu1 2.424(2) 4 ?
S2 O23 1.437(2) . ?
S2 O24 1.452(2) . ?
S2 O21 1.452(2) . ?
S2 O22 1.549(2) . ?
O21 Eu1 2.372(2) 7_556 ?
O22 W1B 2.217(3) 1_545 ?
O24 Eu1 2.402(2) 7_546 ?
S3 O33 1.438(3) . ?
S3 O34 1.444(2) . ?
S3 O31 1.471(2) . ?
S3 O32 1.528(2) . ?
O31 W1A 2.241(2) 2 ?
O31 W1B 2.268(3) 2_545 ?
O32 W1B 1.827(3) 1_545 ?
O33 Eu1 2.404(2) 3_455 ?
O34 Eu1 2.411(2) 3_445 ?
