Single-crystal structure refinements and Debye temperatures of Ir2S3 kashinite and Rh2S3 bowieite
Yoshiasa, Akira; Kitahara, Ginga; Tokuda, Makoto; Ishimaru, Satoko; Ono, Shin-ichiro; Terai, Kunihisa; Nakatsuka, Akihiko; Sugiyama, Kazumasa; Acta Crystallographica Section C Structural Chemistry 78 (2022) –; doi:10.1107/S2053229622009603

data_2022679
_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 <i>et al.</i>,  2009) and
<i>VESTA</i> (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       '\w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+0.8200P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            ep3024sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        313.647(18)
_cod_database_code               2022679
_shelx_hkl_checksum              12652
_shelx_res_checksum              85359
_cod_database_fobs_code 2022679