Dinuclear ytterbium(III) benzamidinate complexes with bridging S<sub>3</sub><sup>2-</sup>, Se<sub>2</sub><sup>2-</sup> and Te<sub>2</sub><sup>2-</sup> ligands: synthesis, structure and magnetic properties.
Ma, Ying-Zhao; Yu, Lian; Zhou, Qi; Fu, Wensheng; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8118–8123; doi:10.1039/d4dt00724g

data_7715860
_publ_section_title
;
 Dinuclear ytterbium(III) benzamidinate complexes with bridging
 S<sub>3</sub><sup>2-</sup>, Se<sub>2</sub><sup>2-</sup> and
 Te<sub>2</sub><sup>2-</sup> ligands: synthesis, structure and magnetic
 properties.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8118
_journal_page_last               8123
_journal_paper_doi               10.1039/d4dt00724g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C52 H92 N8 Si8 Te2 Yb2, 2(C7 H8)'
_chemical_formula_sum            'C66 H108 N8 Si8 Te2 Yb2'
_chemical_formula_weight         1839.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-03 deposited with the CCDC.	2024-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                97.304(2)
_cell_angle_beta                 109.927(2)
_cell_angle_gamma                114.411(2)
_cell_formula_units_Z            1
_cell_length_a                   12.0836(2)
_cell_length_b                   13.4866(3)
_cell_length_c                   15.6191(3)
_cell_measurement_reflns_used    23384
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.2760
_cell_measurement_theta_min      3.8360
_cell_volume                     2069.55(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -43.00  21.00   1.00    2.40    --  -16.35  77.00-120.00   64
  2  \w    -42.00  10.00   1.00    2.40    --  -16.35 -77.00 120.00   52
  3  \w    -43.00  21.00   1.00    2.40    --  -16.35  77.00   0.00   64
  4  \w    -42.00  10.00   1.00    2.40    --  -16.35 -77.00 -90.00   52
  5  \w    -42.00  10.00   1.00    2.40    --  -16.35 -77.00-150.00   52
  6  \w    -51.00  33.00   1.00    2.40    --   16.50 -57.00 120.00   84
  7  \w    -15.00  55.00   1.00    2.40    --   16.50 -99.00 120.00   70
  8  \w    -53.00  86.00   1.00    2.40    --   16.50   0.00 150.00  139
  9  \w    -42.00  10.00   1.00    2.40    --  -16.35 -77.00 -30.00   52
 10  \w    -42.00  10.00   1.00    2.40    --  -16.35 -77.00  60.00   52
 11  \w    -51.00  33.00   1.00    2.40    --   16.50 -57.00 -60.00   84
 12  \w     13.00  78.00   1.00    2.40    --   16.50-138.00 -67.00   65
 13  \w    -42.00  43.00   1.00    2.40    --   16.50 -77.00  90.00   85
 14  \w     -2.00  86.00   1.00    2.40    --   16.50  38.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0398949000
_diffrn_orient_matrix_UB_12      -0.0495165000
_diffrn_orient_matrix_UB_13      -0.0409935000
_diffrn_orient_matrix_UB_21      -0.0033395000
_diffrn_orient_matrix_UB_22      -0.0352966000
_diffrn_orient_matrix_UB_23      0.0300932000
_diffrn_orient_matrix_UB_31      -0.0593737000
_diffrn_orient_matrix_UB_32      -0.0006577000
_diffrn_orient_matrix_UB_33      -0.0008633000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45086
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.351
_diffrn_reflns_theta_min         3.286
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         10216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+0.6998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9217
_reflns_number_total             10216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00724g2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7715860--7715862.cif.'
_cod_original_cell_volume        2069.55(8)
_cod_database_code               7715860
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     'C1 H1 N1 O1 Yb1 Te1'
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.913
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.391
_oxdiff_exptl_absorpt_empirical_full_min 0.786