Europium(ii) bis[tetrafluoro-2-(pentafluoroethoxy)ethanesulfonate] – structure and spectroscopic properties of a new near-UV emitter
Starynowicz, Przemysław; New Journal of Chemistry 47 (2023) 16368–16373; doi:10.1039/D3NJ02429F

data_7062603
_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/[\s^2^(Fo^2^)+(0.0334P)^2^+13.5370P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              52568