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_7715861
_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         '2(C30 H54 N4 O Se Si4 Yb)'
_chemical_formula_sum            'C60 H108 N8 O2 Se2 Si8 Yb2'
_chemical_formula_weight         1702.26
_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     heavy
_audit_creation_date             2023-11-07
_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                73.462(4)
_cell_angle_beta                 89.252(4)
_cell_angle_gamma                89.738(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9290(10)
_cell_length_b                   17.2190(17)
_cell_length_c                   21.1806(17)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.23
_cell_volume                     3820.7(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48630
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.509
_diffrn_reflns_theta_min         2.234
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.553
_exptl_absorpt_correction_T_max  0.0187
_exptl_absorpt_correction_T_min  0.0028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0951 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.1497.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.294
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         13749
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0647P)^2^+46.4132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12290
_reflns_number_total             13749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00724g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7715860--7715862.cif.'
_cod_database_code               7715861
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.901
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7814(10)
 0.2186(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C30-C29A \\sim C30-C29 \\sim C28A-C27 \\sim C28-C27
 with sigma of 0.02
 C58-C57 \\sim C58A-C57 \\sim C59-C60 \\sim C59A-C60
 with sigma of 0.02
 C59-C58A \\sim C59A-C58
 with sigma of 0.02
 C59-C60 \\sim C59A-C60 \\sim C58-C57 \\sim C58A-C57
 with sigma of 0.02
 C59A-C58A \\sim C59-C58
 with sigma of 0.02
 C58-C57 \\sim C58A-C57 \\sim C59A-C60 \\sim C59-C60
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C28 \\sim C28A \\sim C29 \\sim C29A: within 2A with sigma of 0.05 and sigma for
terminal atoms of 0.1 within 2A
C58 \\sim C58A \\sim C59 \\sim C59A: within 2A with sigma of 0.05 and sigma for
terminal atoms of 0.1 within 2A
5. Others
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=
 Sof(H29D)=Sof(H30C)=Sof(H30D)=1-FVAR(1)
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H30A)=Sof(H30B)=FVAR(1)
 Sof(H57C)=Sof(H57D)=Sof(C58A)=Sof(H58C)=Sof(H58D)=Sof(C59A)=Sof(H59C)=
 Sof(H59D)=Sof(H60C)=Sof(H60D)=1-FVAR(2)
 Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(H59A)=Sof(H59B)=
 Sof(H60A)=Sof(H60B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C27(H27C,H27D), C27(H27A,H27B), C28(H28A,H28B), C28A(H28C,H28D), C29(H29A,
 H29B), C29A(H29C,H29D), C30(H30A,H30B), C30(H30C,H30D), C57(H57A,H57B),
 C57(H57C,H57D), C58(H58A,H58B), C58A(H58C,H58D), C59(H59A,H59B), C59A(H59C,
 H59D), C60(H60A,H60B), C60(H60C,H60D)
6.b 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), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53)
6.c 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), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C)
;
_olex2_submission_special_instructions 'No special instructions were received'