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_1559984
_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            'C84 H116 Fe2 K2 N4 Si4 Sm2'
_chemical_formula_weight         1784.76
_chemical_name_systematic        Sm2-biph-K2
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Pyrophoric
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-06-25 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.580(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.315(4)
_cell_length_b                   21.977(6)
_cell_length_c                   26.509(9)
_cell_measurement_reflns_used    9296
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      3.62
_cell_volume                     8300(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            57096
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.762
_diffrn_reflns_theta_min         3.549
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.593
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         12196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+29.9950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10719
_reflns_number_total             12196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03555f2.cif
_cod_data_source_block           pld1331sad
_cod_depositor_comments
'Adding full bibliography for 1559984--1559990.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559984
_shelx_estimated_absorpt_t_min   0.653
_shelx_estimated_absorpt_t_max   0.845
_shelxl_version_number           2013-4
_shelx_res_checksum              47930