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#$Date: 2022-10-07 04:48:09 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/26/2022679.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022679
loop_
_publ_author_name
'Yoshiasa, Akira'
'Kitahara, Ginga'
'Tokuda, Makoto'
'Ishimaru, Satoko'
'Ono, Shin-ichiro'
'Terai, Kunihisa'
'Nakatsuka, Akihiko'
'Sugiyama, Kazumasa'
_publ_section_title
;
 Single-crystal structure refinements and Debye temperatures of Ir2S3
 kashinite and Rh2S3 bowieite
;
_journal_coeditor_code           EP3024
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229622009603
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'Ir2 S3'
_chemical_formula_moiety         'Ir2 S3'
_chemical_formula_sum            'Ir2 S3'
_chemical_formula_weight         480.58
_chemical_name_systematic
;
Diiridium trisulfide
;
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4728(3)
_cell_length_b                   6.01563(18)
_cell_length_c                   6.1537(2)
_cell_measurement_reflns_used    5651
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.7360
_cell_measurement_theta_min      4.7920
_cell_volume                     313.649(18)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009) and
VESTA (Momma & Izumi, 2011).
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type
;
XtaLAB Synergy, single source at offset/far, HyPix6000
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16599
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.957
_diffrn_reflns_theta_min         4.155
_exptl_absorpt_coefficient_mu    86.426
_exptl_absorpt_correction_T_max  0.32847
_exptl_absorpt_correction_T_min  0.29080
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    10.177
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_rad          0.0030
_refine_diff_density_max         2.897
_refine_diff_density_min         -1.826
_refine_ls_extinction_coef       0.00069(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         1092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0174
_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/[σ²(Fo²)+0.8200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0293
_refine_ls_wR_factor_ref         0.0318
_reflns_number_gt                790
_reflns_number_total             1092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ep3024sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        313.647(18)
_cod_database_code               2022679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir1 0.39220(2) 0.24934(3) 0.03060(2) 0.00331(3) Uani d 1 . .
S S2 0.34979(9) 0.10920(14) 0.39080(13) 0.00401(11) Uani d 1 . .
S S3 0.000000 0.04444(19) 0.250000 0.00446(17) Uani d 1 . .
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'
Ir Ir -1.4442 7.9887 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 Ir1 S2 8 2_554 93.67(2) ?
S2 Ir1 S2 2_554 . 109.30(2) ?
S2 Ir1 S2 8 4_655 83.70(3) ?
S2 Ir1 S2 4_655 . 79.99(3) ?
S2 Ir1 S2 8 . 89.588(18) ?
S2 Ir1 S2 2_554 4_655 170.381(13) ?
S2 Ir1 S3 . 6_666 78.34(2) ?
S2 Ir1 S3 4_655 6_666 78.46(2) ?
S2 Ir1 S3 2_554 6_666 105.40(3) ?
S2 Ir1 S3 8 6_666 159.91(3) ?
S3 Ir1 S2 2_554 . 159.58(2) ?
S3 Ir1 S2 2_554 4_655 88.80(2) ?
S3 Ir1 S2 2_554 8 106.22(3) ?
S3 Ir1 S2 2_554 2_554 83.03(2) ?
S3 Ir1 S3 2_554 6_666 82.736(9) ?
Ir1 S2 Ir1 4_655 . 85.76(3) ?
Ir1 S2 Ir1 8_556 4_655 96.30(3) ?
Ir1 S2 Ir1 2 4_655 126.01(3) ?
Ir1 S2 Ir1 8_556 2 109.12(3) ?
Ir1 S2 Ir1 2 . 109.71(3) ?
Ir1 S2 Ir1 8_556 . 129.65(4) ?
Ir1 S3 Ir1 2 3_455 115.16(5) ?
Ir1 S3 Ir1 7_655 6_556 85.12(4) ?
Ir1 S3 Ir1 2 7_655 131.553(14) ?
Ir1 S3 Ir1 3_455 6_556 131.553(14) ?
Ir1 S3 Ir1 3_455 7_655 97.264(9) ?
Ir1 S3 Ir1 2 6_556 97.264(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 S2 8 2.3497(8) ?
Ir1 S2 2_554 2.3808(8) ?
Ir1 S2 . 2.3985(8) ?
Ir1 S2 4_655 2.3923(8) ?
Ir1 S3 6_666 2.4101(9) ?
Ir1 S3 2_554 2.3140(6) ?

_cod_database_fobs_code 2022679
