Structural, optical and transport properties of layered europium disulfide synthesized under high pressure
Ekimov, E. A.; Nikolaev, S. N.; Ivanova, A. G.; Sidorov, V. A.; Shiryaev, A. A.; Usmanov, I. I.; Vasiliev, A. L.; Artemov, V. V.; Kondrin, M. V.; Chernopitsskiy, M. A.; Krivobok, V. S.; CrystEngComm 25 (2023) 2966–2978; doi:10.1039/D2CE01647H

data_7246604
_publ_section_title
;
 Structural, optical and transport properties of layered europium
 disulfide synthesized under high pressure
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2966
_journal_page_last               2978
_journal_paper_doi               10.1039/D2CE01647H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'Eu S2'
_chemical_formula_sum            'Eu S2'
_chemical_formula_weight         216.08
_chemical_name_common            'Europium disulfide'
_chemical_name_systematic        'Europium (III) disulfide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2022-11-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0831(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.90900(13)
_cell_length_b                   3.95477(7)
_cell_length_c                   7.94357(13)
_cell_measurement_reflns_used    10218
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      37.4760
_cell_measurement_theta_min      2.5410
_cell_volume                     248.461(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0654702401
_diffrn_orient_matrix_UB_12      -0.0650444649
_diffrn_orient_matrix_UB_13      -0.0516303782
_diffrn_orient_matrix_UB_21      0.0482030042
_diffrn_orient_matrix_UB_22      -0.0393034181
_diffrn_orient_matrix_UB_23      0.0727853604
_diffrn_orient_matrix_UB_31      -0.0378588911
_diffrn_orient_matrix_UB_32      -0.1624594197
_diffrn_orient_matrix_UB_33      0.0030468271
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14006
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.611
_diffrn_reflns_theta_min         2.564
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    26.506
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    5.777
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_preparation       'High-pressure High-temperature synthesis'
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.009
_refine_diff_density_max         1.696
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         1289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0075P)^2^+0.1908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0229
_refine_ls_wR_factor_ref         0.0232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1198
_reflns_number_total             1289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01647h1.cif
_cod_data_source_block           EuS2
_cod_depositor_comments          'Adding full bibliography for 7246604.cif.'
_cod_database_code               7246604
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Eu S2'
_shelx_estimated_absorpt_t_max   0.796
_shelx_estimated_absorpt_t_min   0.449
_olex2_refinement_description
;
;