#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:33:44 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062603.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_7062603
loop_
_publ_author_name
'Starynowicz, Przemysław'
_publ_section_title
;
 Europium(ii) bis[tetrafluoro-2-(pentafluoroethoxy)ethanesulfonate] --
 structure and spectroscopic properties of a new near-UV emitter
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16368
_journal_page_last               16373
_journal_paper_doi               10.1039/D3NJ02429F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C8 H2 Eu F18 O9 S2'
_chemical_formula_weight         800.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-14 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.004(2)
_cell_length_b                   10.4540(10)
_cell_length_c                   10.1710(10)
_cell_measurement_reflns_used    4316
_cell_measurement_temperature    80.0(5)
_cell_measurement_theta_max      28.7070
_cell_measurement_theta_min      3.7620
_cell_volume                     2018.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Diamond version 4.6.8'
_computing_publication_material  'publCIF (version 1.9.21_c)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      80(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13715
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         28.962
_diffrn_reflns_theta_min         3.220
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.524
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.634
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1516
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0554
_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)+(0.0334P)²+13.5370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3804
_reflns_number_total             4761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02429f2.cif
_cod_data_source_block           euflu1
_cod_depositor_comments
'Adding full bibliography for 7062603--7062605.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062603
_shelx_shelxl_version_number     2018/3
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Eu Eu 0.47260(2) 0.26123(4) 0.87320(3) 0.01669(13) Uani 1 1 d . . . . .
S1 S 0.40395(8) 0.48214(19) 0.60676(16) 0.0161(4) Uani 1 1 d . . . . .
S2 S 0.60795(8) 0.51765(19) 0.87268(16) 0.0165(4) Uani 1 1 d . . . . .
F1 F 0.3142(2) 0.6414(5) 0.6950(4) 0.0256(10) Uani 1 1 d . . . . .
F2 F 0.2789(2) 0.4414(5) 0.6874(4) 0.0271(11) Uani 1 1 d . . . . .
F3 F 0.3051(2) 0.6490(5) 0.4233(4) 0.0260(10) Uani 1 1 d . . . . .
F4 F 0.2654(2) 0.4562(4) 0.4192(4) 0.0254(10) Uani 1 1 d . . . . .
F5 F 0.1780(3) 0.7394(8) 0.3553(7) 0.074(2) Uani 1 1 d . . . . .
F6 F 0.1416(3) 0.5551(7) 0.3434(7) 0.074(2) Uani 1 1 d . . . . .
F7 F 0.0405(3) 0.7210(7) 0.4130(6) 0.064(2) Uani 1 1 d . . . . .
F8 F 0.1084(3) 0.7895(8) 0.5715(7) 0.074(2) Uani 1 1 d . . . . .
F9 F 0.0694(3) 0.5992(11) 0.5727(9) 0.124(4) Uani 1 1 d . . . . .
F10 F 0.6984(2) 0.4178(4) 1.0370(4) 0.0233(10) Uani 1 1 d . . . . .
F11 F 0.7314(2) 0.4181(5) 0.8366(4) 0.0264(11) Uani 1 1 d . . . . .
F12 F 0.7559(2) 0.6710(5) 0.8454(5) 0.0353(12) Uani 1 1 d . . . . .
F13 F 0.7109(2) 0.6860(5) 1.0350(5) 0.0317(11) Uani 1 1 d . . . . .
F14 F 0.8470(3) 0.7697(6) 1.0381(6) 0.0497(16) Uani 1 1 d . . . . .
F15 F 0.9018(3) 0.6357(7) 0.9197(5) 0.0560(18) Uani 1 1 d . . . . .
F16 F 0.9659(3) 0.6835(9) 1.1602(6) 0.078(2) Uani 1 1 d . . . . .
F17 F 0.8743(3) 0.6180(7) 1.2544(5) 0.0535(17) Uani 1 1 d . . . . .
F18 F 0.9323(3) 0.4863(8) 1.1365(6) 0.065(2) Uani 1 1 d . . . . .
O1 O 0.4272(2) 0.4552(5) 0.7419(5) 0.0193(11) Uani 1 1 d . . . . .
O2 O 0.4003(2) 0.3721(5) 0.5236(5) 0.0203(11) Uani 1 1 d . . . . .
O3 O 0.4383(2) 0.5931(5) 0.5535(5) 0.0195(11) Uani 1 1 d . . . . .
O4 O 0.2061(3) 0.6066(6) 0.5250(5) 0.0329(15) Uani 1 1 d . . . . .
O5 O 0.5839(2) 0.3921(5) 0.8288(5) 0.0184(11) Uani 1 1 d . . . . .
O6 O 0.6091(2) 0.6124(5) 0.7703(5) 0.0198(11) Uani 1 1 d . . . . .
O7 O 0.5760(2) 0.5581(5) 0.9912(5) 0.0212(12) Uani 1 1 d . . . . .
O8 O 0.8073(3) 0.5681(6) 1.0187(5) 0.0289(13) Uani 1 1 d . . . . .
OW O 0.5364(3) 0.2089(7) 0.6335(5) 0.0206(12) Uani 1 1 d . . . . .
C1 C 0.3124(3) 0.5352(8) 0.6229(7) 0.0193(16) Uani 1 1 d . . . . .
C2 C 0.2705(4) 0.5622(8) 0.4925(8) 0.0221(17) Uani 1 1 d . . . . .
C3 C 0.1559(4) 0.6429(11) 0.4320(9) 0.039(2) Uani 1 1 d . . . . .
C4 C 0.0901(5) 0.6819(16) 0.4992(11) 0.067(4) Uani 1 1 d . . . . .
C5 C 0.7003(3) 0.4898(8) 0.9276(7) 0.0204(16) Uani 1 1 d . . . . .
C6 C 0.7453(4) 0.6066(8) 0.9567(8) 0.0241(17) Uani 1 1 d . . . . .
C7 C 0.8652(4) 0.6487(11) 1.0267(9) 0.036(2) Uani 1 1 d . . . . .
C8 C 0.9112(5) 0.6070(15) 1.1479(9) 0.059(4) Uani 1 1 d . . . . .
H1W H 0.564(6) 0.274(10) 0.649(11) 0.05(3) Uiso 1 1 d . . . . .
H2W H 0.549(4) 0.139(9) 0.629(8) 0.02(3) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
F F 0.0171 0.0103 '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'
Eu Eu -0.1578 3.6682 '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
O3 Eu O2 79.29(15) 2_646 4_566 ?
O3 Eu O7 127.87(16) 2_646 3_667 ?
O2 Eu O7 81.82(16) 4_566 3_667 ?
O3 Eu O1 155.55(14) 2_646 . ?
O2 Eu O1 125.09(15) 4_566 . ?
O7 Eu O1 64.58(16) 3_667 . ?
O3 Eu O5 82.97(16) 2_646 . ?
O2 Eu O5 151.05(16) 4_566 . ?
O7 Eu O5 91.42(15) 3_667 . ?
O1 Eu O5 75.26(16) . . ?
O3 Eu O6 97.00(16) 2_646 2_646 ?
O2 Eu O6 71.43(16) 4_566 2_646 ?
O7 Eu O6 121.83(15) 3_667 2_646 ?
O1 Eu O6 90.29(16) . 2_646 ?
O5 Eu O6 133.83(14) . 2_646 ?
O3 Eu OW 79.02(17) 2_646 . ?
O2 Eu OW 133.21(19) 4_566 . ?
O7 Eu OW 142.64(19) 3_667 . ?
O1 Eu OW 81.47(17) . . ?
O5 Eu OW 63.92(16) . . ?
O6 Eu OW 70.74(15) 2_646 . ?
O3 Eu OW 63.81(17) 2_646 4_566 ?
O2 Eu OW 73.68(17) 4_566 4_566 ?
O7 Eu OW 64.33(17) 3_667 4_566 ?
O1 Eu OW 120.74(19) . 4_566 ?
O5 Eu OW 78.01(16) . 4_566 ?
O6 Eu OW 142.77(18) 2_646 4_566 ?
OW Eu OW 129.46(19) . 4_566 ?
O2 S1 O1 114.1(3) . . ?
O2 S1 O3 115.6(3) . . ?
O1 S1 O3 112.8(3) . . ?
O2 S1 C1 106.1(3) . . ?
O1 S1 C1 102.6(3) . . ?
O3 S1 C1 103.8(3) . . ?
O6 S2 O7 115.2(3) . . ?
O6 S2 O5 114.6(3) . . ?
O7 S2 O5 112.5(3) . . ?
O6 S2 C5 106.2(3) . . ?
O7 S2 C5 103.2(3) . . ?
O5 S2 C5 103.4(3) . . ?
S1 O1 Eu 136.7(3) . . ?
S1 O2 Eu 142.4(3) . 4_565 ?
S1 O3 Eu 139.0(3) . 2_656 ?
C2 O4 C3 122.1(6) . . ?
S2 O5 Eu 132.4(3) . . ?
S2 O6 Eu 142.1(3) . 2_656 ?
S2 O7 Eu 148.5(3) . 3_667 ?
C6 O8 C7 120.8(7) . . ?
Eu OW Eu 126.4(2) . 4_565 ?
F1 C1 F2 109.7(5) . . ?
F1 C1 C2 108.7(6) . . ?
F2 C1 C2 108.4(6) . . ?
F1 C1 S1 107.6(5) . . ?
F2 C1 S1 107.1(5) . . ?
C2 C1 S1 115.4(5) . . ?
F4 C2 F3 107.0(6) . . ?
F4 C2 O4 112.1(6) . . ?
F3 C2 O4 111.5(7) . . ?
F4 C2 C1 110.4(6) . . ?
F3 C2 C1 109.4(6) . . ?
O4 C2 C1 106.5(6) . . ?
F6 C3 F5 100.7(8) . . ?
F6 C3 O4 113.4(9) . . ?
F5 C3 O4 112.3(8) . . ?
F6 C3 C4 110.8(8) . . ?
F5 C3 C4 110.4(10) . . ?
O4 C3 C4 109.1(7) . . ?
F9 C4 F7 112.6(11) . . ?
F9 C4 F8 109.3(10) . . ?
F7 C4 F8 104.7(11) . . ?
F9 C4 C3 112.7(12) . . ?
F7 C4 C3 111.3(9) . . ?
F8 C4 C3 105.7(10) . . ?
F10 C5 F11 106.7(6) . . ?
F10 C5 C6 109.1(6) . . ?
F11 C5 C6 108.6(5) . . ?
F10 C5 S2 106.0(4) . . ?
F11 C5 S2 108.9(5) . . ?
C6 C5 S2 117.0(6) . . ?
F13 C6 F12 106.8(7) . . ?
F13 C6 O8 110.0(6) . . ?
F12 C6 O8 111.9(6) . . ?
F13 C6 C5 109.2(6) . . ?
F12 C6 C5 110.4(6) . . ?
O8 C6 C5 108.6(7) . . ?
F14 C7 F15 108.7(8) . . ?
F14 C7 O8 112.2(7) . . ?
F15 C7 O8 109.8(8) . . ?
F14 C7 C8 110.0(9) . . ?
F15 C7 C8 109.1(7) . . ?
O8 C7 C8 107.0(8) . . ?
F16 C8 F17 108.5(9) . . ?
F16 C8 F18 110.1(9) . . ?
F17 C8 F18 109.2(10) . . ?
F16 C8 C7 108.6(10) . . ?
F17 C8 C7 109.2(8) . . ?
F18 C8 C7 111.2(9) . . ?
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
Eu O3 2.526(5) 2_646 yes
Eu O2 2.527(5) 4_566 yes
Eu O7 2.540(5) 3_667 yes
Eu O1 2.554(5) . yes
Eu O5 2.578(5) . yes
Eu O6 2.595(5) 2_646 yes
Eu OW 2.831(5) . yes
Eu OW 2.873(5) 4_566 yes
S1 O2 1.427(5) . ?
S1 O1 1.450(5) . ?
S1 O3 1.450(5) . ?
S1 C1 1.841(7) . ?
S2 O6 1.439(5) . ?
S2 O7 1.441(5) . ?
S2 O5 1.453(5) . ?
S2 C5 1.838(7) . ?
F1 C1 1.330(9) . ?
F2 C1 1.356(8) . ?
F3 C2 1.340(9) . ?
F4 C2 1.336(9) . ?
F5 C3 1.355(12) . ?
F6 C3 1.305(11) . ?
F7 C4 1.320(11) . ?
F8 C4 1.379(15) . ?
F9 C4 1.222(16) . ?
F10 C5 1.346(8) . ?
F11 C5 1.351(8) . ?
F12 C6 1.342(9) . ?
F13 C6 1.342(9) . ?
F14 C7 1.318(11) . ?
F15 C7 1.328(9) . ?
F16 C8 1.314(12) . ?
F17 C8 1.325(10) . ?
F18 C8 1.331(15) . ?
O4 C2 1.365(8) . ?
O4 C3 1.364(10) . ?
O8 C6 1.368(9) . ?
O8 C7 1.385(10) . ?
C1 C2 1.538(10) . ?
C3 C4 1.510(12) . ?
C5 C6 1.511(11) . ?
C7 C8 1.537(13) . ?
