Synthesis, Structure, and Physicochemical Characteristics of Zn1−xRexCr2Se4 Single Crystals
Jendrzejewska, Izabela; Groń, Tadeusz; Kusz, Joachim; Stokłosa, Zbigniew; Pietrasik, Ewa; Goryczka, Tomasz; Sawicki, Bogdan; Goraus, Jerzy; Jampilek, Josef; Witkowska-Kita, Beata; Materials 16 (2023) 4565–; doi:10.3390/ma16134565

data_1569464
_publ_section_title
;
 Synthesis, Structure, and Physicochemical Characteristics of
 Zn1&#x2212;xRexCr2Se4 Single Crystals
;
_journal_issue                   13
_journal_name_full               Materials
_journal_page_first              4565
_journal_paper_doi               10.3390/ma16134565
_journal_volume                  16
_journal_year                    2023
_chemical_formula_sum            'Cr2 Re0.1 Se4 Zn0.9'
_chemical_formula_weight         497.29
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.49635(14)
_cell_length_b                   10.49635(14)
_cell_length_c                   10.49635(14)
_cell_measurement_reflns_used    2545
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      40.1130
_cell_measurement_theta_min      3.3190
_cell_volume                     1156.42(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5203
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.701
_diffrn_reflns_theta_min         3.362
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    34.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    5.713
_exptl_crystal_description       polyhderon
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.089
_refine_diff_density_min         -6.382
_refine_diff_density_rms         0.470
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0686P)^2^+23.1973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                210
_reflns_number_total             212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4_jedrz21_crznrese_03.cif
_cod_data_source_block           jedrz21_CrZnReSe_03
_cod_original_cell_volume        1156.42(5)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Cr2 Re0.10 Se4 Zn0.90'
_cod_database_code               1569464
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.104
_shelx_estimated_absorpt_t_max   0.724
_shelx_res_checksum              65068
_shelx_hkl_checksum              48334