#------------------------------------------------------------------------------
#$Date: 2023-07-06 07:54:02 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285021 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/94/1569462.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_1569462
loop_
_publ_author_name
'Jendrzejewska, Izabela'
'Groń, Tadeusz'
'Kusz, Joachim'
'Stokłosa, Zbigniew'
'Pietrasik, Ewa'
'Goryczka, Tomasz'
'Sawicki, Bogdan'
'Goraus, Jerzy'
'Jampilek, Josef'
'Witkowska-Kita, Beata'
_publ_section_title
;
 Synthesis, Structure, and Physicochemical Characteristics of
 Zn1−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 Re0.06 Se4 Zn0.94'
_chemical_formula_weight         492.46
_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                   10.49212(16)
_cell_length_b                   10.49212(16)
_cell_length_c                   10.49212(16)
_cell_measurement_reflns_used    2142
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      40.1610
_cell_measurement_theta_min      3.3200
_cell_volume                     1155.02(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       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5194
_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         40.787
_diffrn_reflns_theta_min         3.363
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    33.879
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34025
_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    5.664
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1734
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.837
_refine_diff_density_min         -3.464
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       0.00194(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0236
_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/[σ²(Fo²)+(0.0463P)²+7.9776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                208
_reflns_number_total             213
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2_jedrz21_crznrese_01.cif
_cod_data_source_block           jedrz21_crznrese_01
_cod_original_cell_volume        1155.02(5)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               1569462
_shelx_shelxl_version_number     2019/2
_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.
;
_shelx_estimated_absorpt_t_min   0.236
_shelx_estimated_absorpt_t_max   0.728
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'-x+1/4, -y+1/4, z'
'z, x, y'
'z, -x+1/4, -y+1/4'
'-z+1/4, x, -y+1/4'
'-z+1/4, -x+1/4, y'
'y, z, x'
'y, -z+1/4, -x+1/4'
'-y+1/4, z, -x+1/4'
'-y+1/4, -z+1/4, x'
'x, z, y'
'x, -z+1/4, -y+1/4'
'-x+1/4, z, -y+1/4'
'-x+1/4, -z+1/4, y'
'y, x, z'
'y, -x+1/4, -z+1/4'
'-y+1/4, x, -z+1/4'
'-y+1/4, -x+1/4, z'
'z, y, x'
'z, -y+1/4, -x+1/4'
'-z+1/4, y, -x+1/4'
'-z+1/4, -y+1/4, x'
'x, y+1/2, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'-x+1/4, -y+3/4, z+1/2'
'z, x+1/2, y+1/2'
'z, -x+3/4, -y+3/4'
'-z+1/4, x+1/2, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'y, z+1/2, x+1/2'
'y, -z+3/4, -x+3/4'
'-y+1/4, z+1/2, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'x, z+1/2, y+1/2'
'x, -z+3/4, -y+3/4'
'-x+1/4, z+1/2, -y+3/4'
'-x+1/4, -z+3/4, y+1/2'
'y, x+1/2, z+1/2'
'y, -x+3/4, -z+3/4'
'-y+1/4, x+1/2, -z+3/4'
'-y+1/4, -x+3/4, z+1/2'
'z, y+1/2, x+1/2'
'z, -y+3/4, -x+3/4'
'-z+1/4, y+1/2, -x+3/4'
'-z+1/4, -y+3/4, x+1/2'
'x+1/2, y, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'-x+3/4, -y+1/4, z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-z+3/4, x, -y+3/4'
'-z+3/4, -x+1/4, y+1/2'
'y+1/2, z, x+1/2'
'y+1/2, -z+1/4, -x+3/4'
'-y+3/4, z, -x+3/4'
'-y+3/4, -z+1/4, x+1/2'
'x+1/2, z, y+1/2'
'x+1/2, -z+1/4, -y+3/4'
'-x+3/4, z, -y+3/4'
'-x+3/4, -z+1/4, y+1/2'
'y+1/2, x, z+1/2'
'y+1/2, -x+1/4, -z+3/4'
'-y+3/4, x, -z+3/4'
'-y+3/4, -x+1/4, z+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y+1/4, -x+3/4'
'-z+3/4, y, -x+3/4'
'-z+3/4, -y+1/4, x+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x+3/4, -y+3/4, z'
'z+1/2, x+1/2, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, x+1/2, -y+1/4'
'-z+3/4, -x+3/4, y'
'y+1/2, z+1/2, x'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, z+1/2, -x+1/4'
'-y+3/4, -z+3/4, x'
'x+1/2, z+1/2, y'
'x+1/2, -z+3/4, -y+1/4'
'-x+3/4, z+1/2, -y+1/4'
'-x+3/4, -z+3/4, y'
'y+1/2, x+1/2, z'
'y+1/2, -x+3/4, -z+1/4'
'-y+3/4, x+1/2, -z+1/4'
'-y+3/4, -x+3/4, z'
'z+1/2, y+1/2, x'
'z+1/2, -y+3/4, -x+1/4'
'-z+3/4, y+1/2, -x+1/4'
'-z+3/4, -y+3/4, x'
'-x, -y, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'x-1/4, y-1/4, -z'
'-z, -x, -y'
'-z, x-1/4, y-1/4'
'z-1/4, -x, y-1/4'
'z-1/4, x-1/4, -y'
'-y, -z, -x'
'-y, z-1/4, x-1/4'
'y-1/4, -z, x-1/4'
'y-1/4, z-1/4, -x'
'-x, -z, -y'
'-x, z-1/4, y-1/4'
'x-1/4, -z, y-1/4'
'x-1/4, z-1/4, -y'
'-y, -x, -z'
'-y, x-1/4, z-1/4'
'y-1/4, -x, z-1/4'
'y-1/4, x-1/4, -z'
'-z, -y, -x'
'-z, y-1/4, x-1/4'
'z-1/4, -y, x-1/4'
'z-1/4, y-1/4, -x'
'-x, -y+1/2, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'x-1/4, y+1/4, -z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/4, y+1/4'
'z-1/4, -x+1/2, y+1/4'
'z-1/4, x+1/4, -y+1/2'
'-y, -z+1/2, -x+1/2'
'-y, z+1/4, x+1/4'
'y-1/4, -z+1/2, x+1/4'
'y-1/4, z+1/4, -x+1/2'
'-x, -z+1/2, -y+1/2'
'-x, z+1/4, y+1/4'
'x-1/4, -z+1/2, y+1/4'
'x-1/4, z+1/4, -y+1/2'
'-y, -x+1/2, -z+1/2'
'-y, x+1/4, z+1/4'
'y-1/4, -x+1/2, z+1/4'
'y-1/4, x+1/4, -z+1/2'
'-z, -y+1/2, -x+1/2'
'-z, y+1/4, x+1/4'
'z-1/4, -y+1/2, x+1/4'
'z-1/4, y+1/4, -x+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'x+1/4, y-1/4, -z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x-1/4, y+1/4'
'z+1/4, -x, y+1/4'
'z+1/4, x-1/4, -y+1/2'
'-y+1/2, -z, -x+1/2'
'-y+1/2, z-1/4, x+1/4'
'y+1/4, -z, x+1/4'
'y+1/4, z-1/4, -x+1/2'
'-x+1/2, -z, -y+1/2'
'-x+1/2, z-1/4, y+1/4'
'x+1/4, -z, y+1/4'
'x+1/4, z-1/4, -y+1/2'
'-y+1/2, -x, -z+1/2'
'-y+1/2, x-1/4, z+1/4'
'y+1/4, -x, z+1/4'
'y+1/4, x-1/4, -z+1/2'
'-z+1/2, -y, -x+1/2'
'-z+1/2, y-1/4, x+1/4'
'z+1/4, -y, x+1/4'
'z+1/4, y-1/4, -x+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
'x+1/4, y+1/4, -z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/4, y-1/4'
'z+1/4, -x+1/2, y-1/4'
'z+1/4, x+1/4, -y'
'-y+1/2, -z+1/2, -x'
'-y+1/2, z+1/4, x-1/4'
'y+1/4, -z+1/2, x-1/4'
'y+1/4, z+1/4, -x'
'-x+1/2, -z+1/2, -y'
'-x+1/2, z+1/4, y-1/4'
'x+1/4, -z+1/2, y-1/4'
'x+1/4, z+1/4, -y'
'-y+1/2, -x+1/2, -z'
'-y+1/2, x+1/4, z-1/4'
'y+1/4, -x+1/2, z-1/4'
'y+1/4, x+1/4, -z'
'-z+1/2, -y+1/2, -x'
'-z+1/2, y+1/4, x-1/4'
'z+1/4, -y+1/2, x-1/4'
'z+1/4, y+1/4, -x'
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
Zn Zn 0.125000 0.125000 0.125000 0.0135(2) Uani 0.9401 24 d S T P . .
Re Re 0.125000 0.125000 0.125000 0.0135(2) Uani 0.06 24 d S T P . .
Cr Cr 0.500000 0.500000 0.500000 0.0068(2) Uani 1 12 d S T P . .
Se Se 0.25948(3) 0.25948(3) 0.25948(3) 0.00715(16) Uani 1 6 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
Se Zn Se 109.5 . 3 ?
Se Zn Se 109.5 . 2 ?
Se Zn Se 109.5 3 2 ?
Se Zn Se 109.471(1) . 4 ?
Se Zn Se 109.5 3 4 ?
Se Zn Se 109.5 2 4 ?
Se Cr Se 94.598(13) 172_556 26 ?
Se Cr Se 85.402(13) 172_556 122_655 ?
Se Cr Se 180.000(12) 26 122_655 ?
Se Cr Se 180.0 172_556 76 ?
Se Cr Se 85.402(13) 26 76 ?
Se Cr Se 94.598(13) 122_655 76 ?
Se Cr Se 94.598(13) 172_556 51 ?
Se Cr Se 85.402(13) 26 51 ?
Se Cr Se 94.598(13) 122_655 51 ?
Se Cr Se 85.402(13) 76 51 ?
Se Cr Se 85.402(13) 172_556 147_565 ?
Se Cr Se 94.598(13) 26 147_565 ?
Se Cr Se 85.402(13) 122_655 147_565 ?
Se Cr Se 94.598(13) 76 147_565 ?
Se Cr Se 180.000(12) 51 147_565 ?
Zn Se Cr 122.073(9) . 76 ?
Zn Se Cr 122.073(9) . 26 ?
Cr Se Cr 94.419(12) 76 26 ?
Zn Se Cr 122.073(9) . 51 ?
Cr Se Cr 94.419(12) 76 51 ?
Cr Se Cr 94.419(12) 26 51 ?
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
Zn Se 2.4439(5) . ?
Zn Se 2.4440(5) 3 ?
Zn Se 2.4440(5) 2 ?
Zn Se 2.4440(5) 4 ?
Cr Se 2.5274(2) 172_556 ?
Cr Se 2.5274(2) 26 ?
Cr Se 2.5274(2) 122_655 ?
Cr Se 2.5274(2) 76 ?
Cr Se 2.5274(2) 51 ?
Cr Se 2.5274(2) 147_565 ?
