Distinct electronic structures and bonding interactions in inverse-sandwich samarium and ytterbium biphenyl complexes.
Xiao, Yuyuan; Zhao, Xiao-Kun; Wu, Tianpin; Miller, Jeffrey T.; Hu, Han-Shi; Li, Jun; Huang, Wenliang; Diaconescu, Paula L.; Chemical science 12 (2020) 227–238; doi:10.1039/d0sc03555f

data_1559990
_publ_section_title
;
 Distinct electronic structures and bonding interactions in
 inverse-sandwich samarium and ytterbium biphenyl complexes.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              227
_journal_page_last               238
_journal_paper_doi               10.1039/d0sc03555f
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C34 H62 Fe N2 O6 Si2 Yb'
_chemical_formula_weight         879.92
_chemical_name_systematic        (NNTSB)Yb(k4-18C6)
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-25 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.418(3)
_cell_angle_gamma                90
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_cell_length_a                   10.2010(3)
_cell_length_b                   33.0414(12)
_cell_length_c                   12.1739(3)
_cell_measurement_reflns_used    11520
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.4630
_cell_measurement_theta_min      2.3270
_cell_volume                     3955.6(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_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  0.0372
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29463
_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         27.484
_diffrn_reflns_theta_min         2.161
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.422(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         16431
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                14535
_reflns_number_total             16431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03555f2.cif
_cod_data_source_block           3_CCDC3
_cod_depositor_comments
'Adding full bibliography for 1559984--1559990.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1559990
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              18336