Exploring the Nature of Ag–Ag Interactions in Different Tellurides by Means of the Crystal Orbital Bond Index (COBI)
Weinelt, Leander; Steinberg, Simon; Inorganics 12 (2024) 192–; doi:10.3390/inorganics12070192

data_1572299
_publ_section_title
;
 Exploring the Nature of Ag--Ag Interactions in Different Tellurides by
 Means of the Crystal Orbital Bond Index (COBI)
;
_journal_issue                   7
_journal_name_full               Inorganics
_journal_page_first              192
_journal_paper_doi               10.3390/inorganics12070192
_journal_volume                  12
_journal_year                    2024
_chemical_formula_sum            'Ag3 Ce2 Rb Te5'
_chemical_formula_weight         1327.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6654(18)
_cell_length_b                   16.142(6)
_cell_length_c                   18.874(7)
_cell_measurement_reflns_used    448
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.926
_cell_measurement_theta_min      2.5395
_cell_volume                     1421.4(9)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5332
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.822
_diffrn_reflns_theta_min         2.158
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    23.746
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.203
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.387
_refine_diff_density_min         -2.008
_refine_diff_density_rms         0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0386
_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/[\s^2^(Fo^2^)+(0.0251P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                845
_reflns_number_total             1072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            simo09m_0m.cif
_cod_data_source_block           shelx
_cod_database_code               1572299
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              47073
_shelx_hkl_checksum              24670