Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl6(x-) (x = 3, 2).
Löble, Matthias W; Keith, Jason M.; Altman, Alison B.; Stieber, S Chantal E; Batista, Enrique R.; Boland, Kevin S.; Conradson, Steven D.; Clark, David L.; Lezama Pacheco, Juan; Kozimor, Stosh A.; Martin, Richard L.; Minasian, Stefan G.; Olson, Angela C.; Scott, Brian L.; Shuh, David K.; Tyliszczak, Tolek; Wilkerson, Marianne P.; Zehnder, Ralph A.; Journal of the American Chemical Society 137 (2015) 2506–2523; doi:10.1021/ja510067v

data_4123460
_publ_section_title
;
 Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density
 Functional Theory Study of LnCl6(x-) (x = 3, 2).
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2506
_journal_page_last               2523
_journal_paper_doi               10.1021/ja510067v
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C30 H69 Cl6 N6 Sm'
_chemical_formula_weight         876.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.554(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.068(2)
_cell_length_b                   17.1630(18)
_cell_length_c                   11.6569(13)
_cell_measurement_temperature    140(1)
_cell_volume                     4309.5(8)
_computing_cell_refinement       'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_data_collection       'APEX II, v. 7.0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            47000
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  0.7196
_exptl_absorpt_correction_T_min  0.7196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 2.03 (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.972
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         10164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.126
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                8052
_reflns_number_total             10164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja510067v_si_006.cif
_cod_data_source_block           apx1657as
_cod_depositor_comments
'Adding full bibliography for 4123456--4123460.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4123460