#------------------------------------------------------------------------------
#$Date: 2021-04-22 21:02:52 +0300 (Thu, 22 Apr 2021) $
#$Revision: 264425 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/33/7123324.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_7123324
loop_
_publ_author_name
'Smialkowski, Mathias'
'Siegmund, Daniel'
'Pellumbi, Kevinjeorjios'
'Hensgen, Lars'
'Antoni, Hendrik'
'Muhler, Martin'
'Apfel, Ulf-Peter'
_publ_section_title
;
 Seleno-Analogous of Pentlandite (Fe4.5Ni4.5S8-ySey, Y = 1-6): Tuning bulk
 Fe/Ni Sulphoselenides for Hydrogen Evolution
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   60
_journal_name_full               'Chemical Communications'
_journal_page_first              8792
_journal_page_last               8795
_journal_paper_doi               10.1039/C9CC01842E
_journal_volume                  55
_journal_year                    2019
_chemical_formula_sum            'Fe18.63 Ni17.37 S28.1 Se3.9'
_chemical_formula_weight         3269.11
_chemical_name_common            Se1
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-07 deposited with the CCDC.    2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.1234(3)
_cell_length_b                   10.1234(3)
_cell_length_c                   10.1234(3)
_cell_measurement_reflns_used    319
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.0050
_cell_measurement_theta_min      4.0210
_cell_volume                     1037.48(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.782
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0097
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.782
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            398
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.091
_diffrn_reflns_theta_min         3.486
_exptl_absorpt_coefficient_mu    18.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    5.232
_exptl_crystal_description       plate
_exptl_crystal_F_000             1553
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         86
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0105
_refine_ls_R_factor_gt           0.0104
_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)+(0.0158P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0229
_refine_ls_wR_factor_ref         0.0229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                85
_reflns_number_total             86
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc01842e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2021-04-22
;
_cod_original_cell_volume        1037.48(9)
_cod_original_formula_sum        'Fe18.63 Ni17.37 S28.10 Se3.90'
_cod_database_code               7123324
_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.
;
_shelx_estimated_absorpt_t_min   0.255
_shelx_estimated_absorpt_t_max   0.315
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, 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_group
Fe1 Fe 0.000000 0.000000 0.500000 0.0081(3) Uani 0.35(8) 48 d S T P 1
Ni1 Ni 0.000000 0.000000 0.500000 0.0081(3) Uani 0.65(8) 48 d S T P 2
S1 S 0.000000 -0.23792(5) 0.500000 0.0053(2) Uani 0.838(4) 8 d S T P 1
Se1 Se 0.000000 -0.23792(5) 0.500000 0.0053(2) Uani 0.162(4) 8 d S T P 2
Fe2 Fe 0.12650(2) -0.37350(2) 0.62650(2) 0.00527(15) Uani 0.54(5) 6 d S T P 1
Ni2 Ni 0.12650(2) -0.37350(2) 0.62650(2) 0.00527(15) Uani 0.46(5) 6 d S T P 2
S2 S 0.250000 -0.250000 0.750000 0.0058(4) Uani 1 24 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
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
S1 Fe1 S1 90.0 . 129
S1 Fe1 S1 180.0 . 97_556
S1 Fe1 S1 90.0 129 97_556
S1 Fe1 S1 90.0 . 53_455
S1 Fe1 S1 90.0 129 53_455
S1 Fe1 S1 90.0 97_556 53_455
S1 Fe1 S1 90.0 . 149
S1 Fe1 S1 90.0 129 149
S1 Fe1 S1 90.0 97_556 149
S1 Fe1 S1 180.0 53_455 149
S1 Fe1 S1 90.0 . 33_545
S1 Fe1 S1 180.0 129 33_545
S1 Fe1 S1 90.0 97_556 33_545
S1 Fe1 S1 90.0 53_455 33_545
S1 Fe1 S1 90.0 149 33_545
Fe2 S1 Fe2 68.605(14) 3_556 100
Fe2 S1 Fe2 68.605(14) 3_556 98_556
Fe2 S1 Fe2 105.69(3) 100 98_556
Fe2 S1 Fe2 105.69(3) 3_556 .
Fe2 S1 Fe2 68.605(14) 100 .
Fe2 S1 Fe2 68.605(14) 98_556 .
Fe2 S1 Fe1 127.156(13) 3_556 .
Fe2 S1 Fe1 127.156(13) 100 .
Fe2 S1 Fe1 127.156(13) 98_556 .
Fe2 S1 Fe1 127.156(13) . .
Ni2 Se1 Ni1 127.156(13) . .
S2 Fe2 S1 107.580(13) . 57_545
S2 Fe2 S1 107.580(13) . 77_446
S1 Fe2 S1 111.294(12) 57_545 77_446
S2 Fe2 S1 107.580(13) . .
S1 Fe2 S1 111.294(12) 57_545 .
S1 Fe2 S1 111.294(12) 77_446 .
S2 Fe2 Fe2 125.3 . 100
S1 Fe2 Fe2 127.155(13) 57_545 100
S1 Fe2 Fe2 55.697(7) 77_446 100
S1 Fe2 Fe2 55.698(7) . 100
S2 Fe2 Fe2 125.3 . 98_556
S1 Fe2 Fe2 55.697(7) 57_545 98_556
S1 Fe2 Fe2 127.155(13) 77_446 98_556
S1 Fe2 Fe2 55.698(7) . 98_556
Fe2 Fe2 Fe2 90.0 100 98_556
S2 Fe2 Fe2 125.3 . 99_545
S1 Fe2 Fe2 55.697(7) 57_545 99_545
S1 Fe2 Fe2 55.697(7) 77_446 99_545
S1 Fe2 Fe2 127.156(13) . 99_545
Fe2 Fe2 Fe2 90.0 100 99_545
Fe2 Fe2 Fe2 90.0 98_556 99_545
S2 Ni2 Se1 107.580(13) . .
Fe2 S2 Fe2 109.5 . 28_546
Fe2 S2 Fe2 109.5 . 74_545
Fe2 S2 Fe2 109.471(1) 28_546 74_545
Fe2 S2 Fe2 109.5 . 51_556
Fe2 S2 Fe2 109.5 28_546 51_556
Fe2 S2 Fe2 109.5 74_545 51_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 S1 2.4086(5) .
Fe1 S1 2.4086(5) 129
Fe1 S1 2.4086(5) 97_556
Fe1 S1 2.4086(5) 53_455
Fe1 S1 2.4086(5) 149
Fe1 S1 2.4086(5) 33_545
Ni1 Se1 2.4086(5) .
S1 Fe2 2.2724(3) 3_556
S1 Fe2 2.2724(3) 100
S1 Fe2 2.2724(3) 98_556
S1 Fe2 2.2724(3) .
Se1 Ni2 2.2724(3) .
Fe2 S2 2.1654(3) .
Fe2 Fe2 2.5613(3) 100
Fe2 Fe2 2.5613(3) 98_556
Fe2 Fe2 2.5613(3) 99_545
Ni2 S2 2.1654(3) .
