Bonding analysis in ytterbium(ii) distannyl and related tetryls
Chapple, Peter M.; Cartron, Julien; Hamdoun, Ghanem; Cordier, Marie; Kahlal, Samia; Oulyadi, Hassan; Carpentier, Jean-François; Saillard, Jean-Yves; Sarazin, Yann; Dalton Transactions  (2021) –; doi:10.1039/D1DT02355A

data_7708405
_publ_section_title
;
 Bonding analysis in ytterbium(ii) distannyl and related tetryls
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02355A
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C34 H86 O4 Si6 Sn2 Yb'
_chemical_formula_sum            'C34 H86 O4 Si6 Sn2 Yb'
_chemical_formula_weight         1137.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-02-01 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.2657(8)
_cell_length_b                   19.8289(11)
_cell_length_c                   40.652(2)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4788
_cell_measurement_theta_min      2.5455
_cell_measurement_wavelength     0.71073
_cell_volume                     10693.3(10)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0723922
_diffrn_orient_matrix_UB_12      -0.0122679
_diffrn_orient_matrix_UB_13      0.0033533
_diffrn_orient_matrix_UB_21      -0.0097726
_diffrn_orient_matrix_UB_22      0.0414696
_diffrn_orient_matrix_UB_23      0.0136303
_diffrn_orient_matrix_UB_31      -0.0186106
_diffrn_orient_matrix_UB_32      0.0259441
_diffrn_orient_matrix_UB_33      -0.0202014
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            35099
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.973
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.825
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       stick
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         12072
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0378
_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^)+46.3355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9553
_reflns_number_total             12072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1dt02355a3.cif
_cod_data_source_block           PC04115
_cod_database_code               7708405
_shelx_res_checksum              6151
_shelx_hkl_checksum              38228