#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:48:09 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/26/2022680.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_2022680
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          'Rh2 S3'
_chemical_formula_moiety         'Rh2 S3'
_chemical_formula_sum            'Rh2 S3'
_chemical_formula_weight         302.00
_chemical_name_systematic
;
Dirhodium 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                   8.4672(3)
_cell_length_b                   5.98537(18)
_cell_length_c                   6.13921(19)
_cell_measurement_reflns_used    6842
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.0370
_cell_measurement_theta_min      4.8040
_cell_volume                     311.131(17)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0174
_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            14229
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.990
_diffrn_reflns_theta_min         4.170
_exptl_absorpt_coefficient_mu    12.343
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.447
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.029
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.109
_refine_diff_density_min         -2.751
_refine_ls_extinction_coef       0.0400(10)
_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   1.140
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         1025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0176
_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)+(0.0278P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                893
_reflns_number_total             1025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ep3024sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        311.131(16)
_cod_database_code               2022680
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
Rh Rh1 0.10640(2) 0.25130(2) 0.03346(2) 0.00365(5) Uani d 1 . .
S S1 0.15166(5) 0.39098(6) 0.39307(6) 0.00468(7) Uani d 1 . .
S S2 0.000000 0.95214(9) 0.250000 0.00473(9) 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'
Rh Rh -1.1178 0.9187 '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
S1 Rh1 S1 8_565 2_554 93.041(12) ?
S1 Rh1 S1 2_554 . 108.750(11) ?
S1 Rh1 S1 8_565 4 84.194(14) ?
S1 Rh1 S1 4 . 81.345(16) ?
S1 Rh1 S1 8_565 . 89.651(9) ?
S1 Rh1 S1 2_554 4 169.564(8) ?
S1 Rh1 S2 . 1_545 79.051(12) ?
S1 Rh1 S2 4 1_545 79.228(12) ?
S1 Rh1 S2 2_554 1_545 104.843(13) ?
S1 Rh1 S2 8_565 1_545 161.128(14) ?
S2 Rh1 S1 5_565 . 160.625(13) ?
S2 Rh1 S1 5_565 4 88.276(12) ?
S2 Rh1 S1 5_565 8_565 105.609(15) ?
S2 Rh1 S1 5_565 2_554 82.767(11) ?
S2 Rh1 S2 5_565 1_545 82.977(6) ?
Rh1 S1 Rh1 4 . 84.556(13) ?
Rh1 S1 Rh1 8_566 4 95.806(14) ?
Rh1 S1 Rh1 2 4 126.529(17) ?
Rh1 S1 Rh1 8_566 2 109.574(16) ?
Rh1 S1 Rh1 2 . 110.312(15) ?
Rh1 S1 Rh1 8_566 . 129.325(18) ?
Rh1 S2 Rh1 5_565 8_566 116.29(2) ?
Rh1 S2 Rh1 4_565 1_565 83.775(18) ?
Rh1 S2 Rh1 5_565 4_565 131.573(9) ?
Rh1 S2 Rh1 8_566 1_565 131.573(9) ?
Rh1 S2 Rh1 8_566 4_565 97.023(5) ?
Rh1 S2 Rh1 5_565 1_565 97.023(6) ?
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
Rh1 S1 8_565 2.3396(4) ?
Rh1 S1 2_554 2.3801(4) ?
Rh1 S1 . 2.3916(4) ?
Rh1 S1 4 2.3826(4) ?
Rh1 S2 1_545 2.4052(4) ?
Rh1 S2 5_565 2.3071(3) ?

_cod_database_fobs_code 2022680
